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

C26H21ClN2O4 — CID 53311290

IUPAC3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one
SMILESCOc1ccc(-c2cn(-c3ccccc3)c(=O)n2C(=O)/C=C/c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C26H21ClN2O4/c1-32-23-14-11-19(16-24(23)33-2)22-17-28(21-6-4-3-5-7-21)26(31)29(22)25(30)15-10-18-8-12-20(27)13-9-18/h3-17H,1-2H3/b15-10+
InChIKeyHYSWZMQNGXSXLD-XNTDXEJSSA-N
MW460.92 g/mol
LogP5.33
Rot. Bonds6

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

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one (PubChem CID 53311290) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one
PubChem CID53311290
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one
SMILESCOc1ccc(-c2cn(-c3ccccc3)c(=O)n2C(=O)/C=C/c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C26H21ClN2O4/c1-32-23-14-11-19(16-24(23)33-2)22-17-28(21-6-4-3-5-7-21)26(31)29(22)25(30)15-10-18-8-12-20(27)13-9-18/h3-17H,1-2H3/b15-10+
InChIKeyHYSWZMQNGXSXLD-XNTDXEJSSA-N
XLogP5.33
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-1-phenylimidazol-2-one
CID 53311292
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethylphenyl)-1-phenylimidazol-2-one
CID 53311468
1,4-diphenyl-3-[(E)-3-phenylprop-2-enoyl]imidazol-2-one
CID 53311379
3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-4-naphthalen-2-yl-1-phenylimidazol-2-one
CID 53311634
3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-1-phenyl-4-thiophen-2-ylimidazol-2-one
CID 53311889
1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-ylimidazol-2-one
CID 53311973
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
N'-(4-chlorophenyl)-3-[4-(3,4-dimethoxyphenyl)phenyl]prop-2-enimidamide
CID 72562744
(3Z,5E)-6-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)hexa-3,5-dienoic acid
CID 88638678
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19167312
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one?
The IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one (CID 53311290) is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one.
What is the SMILES notation for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one?
The canonical SMILES for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one is COc1ccc(-c2cn(-c3ccccc3)c(=O)n2C(=O)/C=C/c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one?
The InChIKey is HYSWZMQNGXSXLD-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-32-23-14-11-19(16-24(23)33-2)22-17-28(21-6-4-3-5-7-21)26(31)29(22)25(30)15-10-18-8-12-20(27)13-9-18/h3-17H,1-2H3/b15-10+.
What are the key properties of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one?
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one has a molecular weight of 460.92 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3,4-dimethoxyphenyl)-1-phenylimidazol-2-one is sourced from PubChem (CID 53311290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).