4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid

C21H17NO3 — CID 134142634

IUPAC4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid
SMILESCOc1ccc(/C(=N/c2ccc(C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H17NO3/c1-25-19-13-9-16(10-14-19)20(15-5-3-2-4-6-15)22-18-11-7-17(8-12-18)21(23)24/h2-14H,1H3,(H,23,24)/b22-20+
InChIKeyUVMKYWHLHFWYBL-LSDHQDQOSA-N
MW331.37 g/mol
LogP4.56
Rot. Bonds5

About 4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid

4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid (PubChem CID 134142634) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid
PubChem CID134142634
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid
SMILESCOc1ccc(/C(=N/c2ccc(C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H17NO3/c1-25-19-13-9-16(10-14-19)20(15-5-3-2-4-6-15)22-18-11-7-17(8-12-18)21(23)24/h2-14H,1H3,(H,23,24)/b22-20+
InChIKeyUVMKYWHLHFWYBL-LSDHQDQOSA-N
XLogP4.56
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.56
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-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid?
The IUPAC name of 4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid (CID 134142634) is 4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid is COc1ccc(/C(=N/c2ccc(C(=O)O)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid?
The InChIKey is UVMKYWHLHFWYBL-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H17NO3/c1-25-19-13-9-16(10-14-19)20(15-5-3-2-4-6-15)22-18-11-7-17(8-12-18)21(23)24/h2-14H,1H3,(H,23,24)/b22-20+.
What are the key properties of 4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid?
4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)-phenylmethylidene]amino]benzoic acid is sourced from PubChem (CID 134142634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).