(5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

C27H25ClN2O6 — CID 45105660

About (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

(5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 45105660) has the molecular formula C27H25ClN2O6 and a molecular weight of 508.96 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
• PubChem CID: 45105660
• Molecular Formula: C27H25ClN2O6
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.14
• IUPAC Name: (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)N=C2c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C27H25ClN2O6/c1-32-21-11-10-19(15-22(21)33-2)30-26(17-6-8-18(28)9-7-17)29-20(27(30)31)12-16-13-23(34-3)25(36-5)24(14-16)35-4/h6-15H,1-5H3/b20-12-
• InChIKey: BPRLSXAJTUVYLF-NDENLUEZSA-N
• XLogP: 5.22
• TPSA: 78.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (CID 45105660) is (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)N=C2c2ccc(Cl)cc2)cc1OC.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

The InChIKey is BPRLSXAJTUVYLF-NDENLUEZSA-N. The full InChI is InChI=1S/C27H25ClN2O6/c1-32-21-11-10-19(15-22(21)33-2)30-26(17-6-8-18(28)9-7-17)29-20(27(30)31)12-16-13-23(34-3)25(36-5)24(14-16)35-4/h6-15H,1-5H3/b20-12-.

What are the key properties of (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

(5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 508.96 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 45105660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).