3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one

C26H21ClN2O2 — CID 53311468

IUPAC3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one
SMILESCc1ccc(-c2cn(-c3ccccc3)c(=O)n2C(=O)/C=C/c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C26H21ClN2O2/c1-18-8-12-21(16-19(18)2)24-17-28(23-6-4-3-5-7-23)26(31)29(24)25(30)15-11-20-9-13-22(27)14-10-20/h3-17H,1-2H3/b15-11+
InChIKeyVIEXNTDNAYAXBY-RVDMUPIBSA-N
MW428.92 g/mol
LogP5.93
Rot. Bonds4

About 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one (PubChem CID 53311468) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one
PubChem CID53311468
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one
SMILESCc1ccc(-c2cn(-c3ccccc3)c(=O)n2C(=O)/C=C/c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C26H21ClN2O2/c1-18-8-12-21(16-19(18)2)24-17-28(23-6-4-3-5-7-23)26(31)29(24)25(30)15-11-20-9-13-22(27)14-10-20/h3-17H,1-2H3/b15-11+
InChIKeyVIEXNTDNAYAXBY-RVDMUPIBSA-N
XLogP5.93
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one
CID 53311290
1,4-diphenyl-3-[(E)-3-phenylprop-2-enoyl]imidazol-2-one
CID 53311379
4-(3,4-dimethoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-1-phenylimidazol-2-one
CID 53311292
3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-4-naphthalen-2-yl-1-phenylimidazol-2-one
CID 53311634
1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-ylimidazol-2-one
CID 53311973
5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-phenylpyridazin-3-one
CID 52912628
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
1-(4-chlorophenyl)-3,5-bis(3,4-dimethylphenyl)pyrazole
CID 19587253
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one?
The IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one (CID 53311468) is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one.
What is the SMILES notation for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one?
The canonical SMILES for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one is Cc1ccc(-c2cn(-c3ccccc3)c(=O)n2C(=O)/C=C/c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one?
The InChIKey is VIEXNTDNAYAXBY-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-18-8-12-21(16-19(18)2)24-17-28(23-6-4-3-5-7-23)26(31)29(24)25(30)15-11-20-9-13-22(27)14-10-20/h3-17H,1-2H3/b15-11+.
What are the key properties of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one?
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one has a molecular weight of 428.92 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one is sourced from PubChem (CID 53311468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).