(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one

C23H17N3O4 — CID 7343823

IUPAC(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O4/c1-30-18-12-13-20(21(15-18)26(28)29)25-22(17-10-6-3-7-11-17)24-19(23(25)27)14-16-8-4-2-5-9-16/h2-15H,1H3/b19-14+
InChIKeyGWMDDIXWDNIXFH-XMHGGMMESA-N
MW399.41 g/mol
LogP4.44
Rot. Bonds5

About (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one

(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one (PubChem CID 7343823) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one
PubChem CID7343823
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O4/c1-30-18-12-13-20(21(15-18)26(28)29)25-22(17-10-6-3-7-11-17)24-19(23(25)27)14-16-8-4-2-5-9-16/h2-15H,1H3/b19-14+
InChIKeyGWMDDIXWDNIXFH-XMHGGMMESA-N
XLogP4.44
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1275103
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-phenylimidazol-4-one
CID 6103653
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
5-benzylidene-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 71950639
methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate
CID 102236152
(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 26476141
(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one
CID 46497390
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137205917
3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one
CID 3672275
[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl] 4-methoxybenzenesulfonate
CID 6478456
(1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98113481

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one?
The IUPAC name of (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one (CID 7343823) is (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one.
What is the SMILES notation for (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one?
The canonical SMILES for (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one is COc1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one?
The InChIKey is GWMDDIXWDNIXFH-XMHGGMMESA-N. The full InChI is InChI=1S/C23H17N3O4/c1-30-18-12-13-20(21(15-18)26(28)29)25-22(17-10-6-3-7-11-17)24-19(23(25)27)14-16-8-4-2-5-9-16/h2-15H,1H3/b19-14+.
What are the key properties of (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one?
(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one has a molecular weight of 399.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one is sourced from PubChem (CID 7343823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).