ChemFOnt: Showing chemical card for (2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid (CFc000141956)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:35 UTC

Chemfont ID

CFc000141956

Molecule Identification

Common Name

(2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid

Definition

(2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on (2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,8E)-9-(4-Hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidate	Generator

Chemical Formula

C₂₀H₂₇NO₃

Average Molecular Weight

329.44

Monoisotopic Molecular Weight

329.199093733

IUPAC Name

(2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid

Traditional Name

(2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C([H])=C(/[H])C1=CC(OC)=C(O)C=C1)=C(\[H])/C(/[H])=C(\[H])C(O)=NCC(C)C

InChI Identifier

InChI=1S/C20H27NO3/c1-16(2)15-21-20(23)11-9-7-5-4-6-8-10-17-12-13-18(22)19(14-17)24-3/h5,7-14,16,22H,4,6,15H2,1-3H3,(H,21,23)/b7-5+,10-8+,11-9+

InChI Key

WFLBPIYQSCKOIU-HJHGIKLDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Carboximidic acid
Carboximidic acid derivative
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	5.28	ALOGPS
logP	4.46	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.42	ChemAxon
pKa (Strongest Basic)	7.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.33 m³·mol⁻¹	ChemAxon
Polarizability	39.32 Å³	ChemAxon
Number of Rings	1	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

HMDB0161548

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 (2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid (CFc000141956)

MOL for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)

3D MOL for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)

3D SDF for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)

3D-SDF for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)

PDB for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)

3D PDB for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)

SMILES for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)

INCHI for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)

Structure for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)

3D Structure for CFc000141956 ((2E,4E,8E)-9-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)nona-2,4,8-trienimidic acid)