ChemFOnt: Showing chemical card for Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)- (CFc000239062)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:49 UTC

Chemfont ID

CFc000239062

Molecule Identification

Common Name

Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-

Definition

methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoic acid	Generator

Chemical Formula

C₁₈H₂₇NO₃

Average Molecular Weight

305.418

Monoisotopic Molecular Weight

305.199093733

IUPAC Name

methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate

Traditional Name

methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1N=CCC(C)CCCC(C)(C)O

InChI Identifier

InChI=1S/C18H27NO3/c1-14(8-7-12-18(2,3)21)11-13-19-16-10-6-5-9-15(16)17(20)22-4/h5-6,9-10,13-14,21H,7-8,11-12H2,1-4H3

InChI Key

BFBPISPWJZMWJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Methyl ester
Tertiary alcohol
Shiff base
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Aldimine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	4.15	ALOGPS
logP	3.81	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	18.53	ChemAxon
pKa (Strongest Basic)	4.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	91.05 m³·mol⁻¹	ChemAxon
Polarizability	35.4 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

HMDB0259543

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21159419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98118

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)- (CFc000239062)

MOL for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)

3D MOL for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)

3D SDF for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)

3D-SDF for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)

PDB for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)

3D PDB for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)

SMILES for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)

INCHI for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)

Structure for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)

3D Structure for CFc000239062 (Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-)