4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid

C22H18N2O2 — CID 20732889

IUPAC4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C(/C=N/c2ccccc2)=C\Nc2ccccc2)cc1
InChIInChI=1S/C22H18N2O2/c25-22(26)18-13-11-17(12-14-18)19(15-23-20-7-3-1-4-8-20)16-24-21-9-5-2-6-10-21/h1-16,23H,(H,25,26)/b19-15-,24-16+
InChIKeyLMSRBIPAWIBGJK-WOQKUCEHSA-N
MW342.40 g/mol
LogP5.24
Rot. Bonds6

About 4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid

4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid (PubChem CID 20732889) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid
PubChem CID20732889
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C(/C=N/c2ccccc2)=C\Nc2ccccc2)cc1
InChIInChI=1S/C22H18N2O2/c25-22(26)18-13-11-17(12-14-18)19(15-23-20-7-3-1-4-8-20)16-24-21-9-5-2-6-10-21/h1-16,23H,(H,25,26)/b19-15-,24-16+
InChIKeyLMSRBIPAWIBGJK-WOQKUCEHSA-N
XLogP5.24
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.24
H-Bond Donors ≤ 52
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-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid?
The IUPAC name of 4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid (CID 20732889) is 4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid is O=C(O)c1ccc(C(/C=N/c2ccccc2)=C\Nc2ccccc2)cc1.
What is the InChIKey of 4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid?
The InChIKey is LMSRBIPAWIBGJK-WOQKUCEHSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-22(26)18-13-11-17(12-14-18)19(15-23-20-7-3-1-4-8-20)16-24-21-9-5-2-6-10-21/h1-16,23H,(H,25,26)/b19-15-,24-16+.
What are the key properties of 4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid?
4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid is sourced from PubChem (CID 20732889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).