4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid

C23H16N2O3 — CID 1293594

IUPAC4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C23H16N2O3/c26-22-20(15-16-7-3-1-4-8-16)24-21(17-9-5-2-6-10-17)25(22)19-13-11-18(12-14-19)23(27)28/h1-15H,(H,27,28)/b20-15+
InChIKeyJYVWHTQFEMVQIJ-HMMYKYKNSA-N
MW368.39 g/mol
LogP4.22
Rot. Bonds4

About 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid

4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid (PubChem CID 1293594) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid
PubChem CID1293594
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C23H16N2O3/c26-22-20(15-16-7-3-1-4-8-16)24-21(17-9-5-2-6-10-17)25(22)19-13-11-18(12-14-19)23(27)28/h1-15H,(H,27,28)/b20-15+
InChIKeyJYVWHTQFEMVQIJ-HMMYKYKNSA-N
XLogP4.22
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(Diphenylamino)benzoic acid
CID 826220
4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)benzoic acid
CID 777101
4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoic acid
CID 919994
4-{4-[(3-Methylphenyl)imino]-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}benzoic acid
CID 1035390
4-{[2-(Cinnamoylamino)-3-phenylacryloyl]amino}benzoic acid
CID 2295377
(E)-4-(4-oxo-2-styrylquinazolin-3(4H)-yl)benzoic acid
CID 5909324
Methyl 4-(2,6-dimethyl-4-oxo-5-phenyl-1(4H)-pyrimidinyl)benzoate
CID 379772
4-{(4Z)-4-[(2,6-dimethylphenyl)imino]-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}benzoic acid
CID 1018051
4-{[2-(Benzoylamino)-3-phenylacryloyl]amino}benzoic acid
CID 5348519
CID 24747641
CID 24747641
(E)-4-(6-Iodo-4-oxo-2-styrylquinazolin-3(4H)-yl)benzoic Acid
CID 46901723
Ethyl 4-(4-oxo-2-phenylquinazolin-3-yl)benzoate
CID 1042824

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid (CID 1293594) is 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2ccccc2)cc1.
What is the InChIKey of 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid?
The InChIKey is JYVWHTQFEMVQIJ-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H16N2O3/c26-22-20(15-16-7-3-1-4-8-16)24-21(17-9-5-2-6-10-17)25(22)19-13-11-18(12-14-19)23(27)28/h1-15H,(H,27,28)/b20-15+.
What are the key properties of 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid?
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzoic acid is sourced from PubChem (CID 1293594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).