3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid

C16H15NO4 — CID 964852

IUPAC3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
SMILESCOc1ccc(/C=N/c2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C16H15NO4/c1-20-14-7-6-11(8-15(14)21-2)10-17-13-5-3-4-12(9-13)16(18)19/h3-10H,1-2H3,(H,18,19)/b17-10+
InChIKeyPMNSXZVXVBLZGN-LICLKQGHSA-N
MW285.30 g/mol
LogP3.15
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid

3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid (PubChem CID 964852) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
PubChem CID964852
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
SMILESCOc1ccc(/C=N/c2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C16H15NO4/c1-20-14-7-6-11(8-15(14)21-2)10-17-13-5-3-4-12(9-13)16(18)19/h3-10H,1-2H3,(H,18,19)/b17-10+
InChIKeyPMNSXZVXVBLZGN-LICLKQGHSA-N
XLogP3.15
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 690081
(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017797
(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-[3-[(2,5-dimethoxyphenyl)methylideneamino]phenyl]ethanone
CID 874944
1-[3-[[4-[(3-acetylphenyl)iminomethyl]phenyl]methylideneamino]phenyl]ethanone
CID 1272171
3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282381
1-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)methanimine
CID 964993
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
5-[[4-[(3-fluorophenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390502
4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824283

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid (CID 964852) is 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid is COc1ccc(/C=N/c2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid?
The InChIKey is PMNSXZVXVBLZGN-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15NO4/c1-20-14-7-6-11(8-15(14)21-2)10-17-13-5-3-4-12(9-13)16(18)19/h3-10H,1-2H3,(H,18,19)/b17-10+.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid?
3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 964852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).