4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid

C25H20N2O5 — CID 3681343

IUPAC4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
SMILESCOc1ccc(C=C2N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIInChI=1S/C25H20N2O5/c1-31-21-13-8-16(15-22(21)32-2)14-20-24(28)27(19-11-9-18(10-12-19)25(29)30)23(26-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,29,30)
InChIKeyYHJSSUBDBNNLKW-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.24
Rot. Bonds6

About 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid

4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid (PubChem CID 3681343) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
PubChem CID3681343
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
SMILESCOc1ccc(C=C2N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIInChI=1S/C25H20N2O5/c1-31-21-13-8-16(15-22(21)32-2)14-20-24(28)27(19-11-9-18(10-12-19)25(29)30)23(26-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,29,30)
InChIKeyYHJSSUBDBNNLKW-UHFFFAOYSA-N
XLogP4.24
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 1371884
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one
CID 5348654
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105651
4-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide
CID 162395686
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate
CID 102236152
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
(5Z)-5-benzylidene-2-phenyl-3-[4-(piperidine-1-carbonyl)phenyl]imidazol-4-one
CID 12791986
(5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105660
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
4-[(4E)-4-[(2-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid
CID 6447765

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid (CID 3681343) is 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid is COc1ccc(C=C2N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC.
What is the InChIKey of 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid?
The InChIKey is YHJSSUBDBNNLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-31-21-13-8-16(15-22(21)32-2)14-20-24(28)27(19-11-9-18(10-12-19)25(29)30)23(26-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,29,30).
What are the key properties of 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid?
4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid is sourced from PubChem (CID 3681343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).