4-[(3-methoxyphenyl)methylideneamino]benzoic acid

C15H13NO3 — CID 3049182

IUPAC4-[(3-methoxyphenyl)methylideneamino]benzoic acid
SMILESCOc1cccc(/C=N/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H13NO3/c1-19-14-4-2-3-11(9-14)10-16-13-7-5-12(6-8-13)15(17)18/h2-10H,1H3,(H,17,18)/b16-10+
InChIKeyNPOCRLHMPTWBTJ-MHWRWJLKSA-N
MW255.27 g/mol
LogP3.14
Rot. Bonds4

About 4-[(3-methoxyphenyl)methylideneamino]benzoic acid

4-[(3-methoxyphenyl)methylideneamino]benzoic acid (PubChem CID 3049182) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylideneamino]benzoic acid
PubChem CID3049182
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name4-[(3-methoxyphenyl)methylideneamino]benzoic acid
SMILESCOc1cccc(/C=N/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H13NO3/c1-19-14-4-2-3-11(9-14)10-16-13-7-5-12(6-8-13)15(17)18/h2-10H,1H3,(H,17,18)/b16-10+
InChIKeyNPOCRLHMPTWBTJ-MHWRWJLKSA-N
XLogP3.14
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(3-methoxyphenyl)methylideneamino]benzoic acid (CID 3049182) is 4-[(3-methoxyphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(3-methoxyphenyl)methylideneamino]benzoic acid is COc1cccc(/C=N/c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylideneamino]benzoic acid?
The InChIKey is NPOCRLHMPTWBTJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H13NO3/c1-19-14-4-2-3-11(9-14)10-16-13-7-5-12(6-8-13)15(17)18/h2-10H,1H3,(H,17,18)/b16-10+.
What are the key properties of 4-[(3-methoxyphenyl)methylideneamino]benzoic acid?
4-[(3-methoxyphenyl)methylideneamino]benzoic acid has a molecular weight of 255.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 3049182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).