ChemFOnt: Showing chemical card for ({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid (CFc000148153)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:56 UTC

Chemfont ID

CFc000148153

Molecule Identification

Common Name

({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid

Definition

({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on ({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamate	Generator

Chemical Formula

C₂₃H₃₅NO₅

Average Molecular Weight

405.535

Monoisotopic Molecular Weight

405.251523231

IUPAC Name

({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid

Traditional Name

{2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidenecarbamic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC1OC1CCCCCCCC1=C(C(O)=NC(O)=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C23H35NO5/c1-2-3-4-9-15-19-20(29-19)16-10-7-5-6-8-12-17-13-11-14-18(25)21(17)22(26)24-23(27)28/h11,13-14,19-20,25H,2-10,12,15-16H2,1H3,(H,24,26)(H,27,28)

InChI Key

AVSLXAPTGHMTDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Carbonic acid derivative
Dialkyl ether
Oxirane
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	5.54	ALOGPS
logP	7.44	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.07	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.65 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	112.84 m³·mol⁻¹	ChemAxon
Polarizability	47.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0167745

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 ({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid (CFc000148153)

MOL for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)

3D MOL for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)

3D SDF for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)

3D-SDF for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)

PDB for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)

3D PDB for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)

SMILES for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)

INCHI for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)

Structure for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)

3D Structure for CFc000148153 (({2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxyphenyl}(hydroxy)methylidene)carbamic acid)