4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid

C18H14N2O3 — CID 6435469

IUPAC4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid
SMILESCC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14N2O3/c1-12-19-16(11-13-5-3-2-4-6-13)17(21)20(12)15-9-7-14(8-10-15)18(22)23/h2-11H,1H3,(H,22,23)/b16-11-
InChIKeyVPXBTMZLTALUCI-WJDWOHSUSA-N
MW306.32 g/mol
LogP3.19
Rot. Bonds3

About 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid

4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid (PubChem CID 6435469) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid
PubChem CID6435469
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid
SMILESCC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14N2O3/c1-12-19-16(11-13-5-3-2-4-6-13)17(21)20(12)15-9-7-14(8-10-15)18(22)23/h2-11H,1H3,(H,22,23)/b16-11-
InChIKeyVPXBTMZLTALUCI-WJDWOHSUSA-N
XLogP3.19
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid (CID 6435469) is 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid is CC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid?
The InChIKey is VPXBTMZLTALUCI-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-12-19-16(11-13-5-3-2-4-6-13)17(21)20(12)15-9-7-14(8-10-15)18(22)23/h2-11H,1H3,(H,22,23)/b16-11-.
What are the key properties of 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid?
4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]benzoic acid is sourced from PubChem (CID 6435469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).