ChemFOnt: Showing chemical card for ({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid (CFc000125594)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:26 UTC

Chemfont ID

CFc000125594

Molecule Identification

Common Name

({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid

Definition

({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Based on a literature review very few articles have been published on ({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonate	Generator
({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulphonate	Generator
({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₂₁H₂₇NO₇S

Average Molecular Weight

437.51

Monoisotopic Molecular Weight

437.150823387

IUPAC Name

({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid

Traditional Name

{1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCNCC(COC1=CC=CC(O)=C1C(=O)CCC1=CC=CC=C1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H27NO7S/c1-2-13-22-14-17(29-30(25,26)27)15-28-20-10-6-9-18(23)21(20)19(24)12-11-16-7-4-3-5-8-16/h3-10,17,22-23H,2,11-15H2,1H3,(H,25,26,27)

InChI Key

PIMIIJPIEZMAKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Phenylketone
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Ether
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145185)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	1.02	ALOGPS
logP	2.72	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	112.18 m³·mol⁻¹	ChemAxon
Polarizability	45.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0145185

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid (CFc000125594)

MOL for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)

3D MOL for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)

3D SDF for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)

3D-SDF for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)

PDB for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)

3D PDB for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)

SMILES for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)

INCHI for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)

Structure for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)

3D Structure for CFc000125594 (({1-[3-hydroxy-2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)sulfonic acid)