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

C26H23ClN2O3 — CID 45105619

IUPAC(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(C)cc3C)C2=O)cc1OC
InChIInChI=1S/C26H23ClN2O3/c1-16-5-11-22(17(2)13-16)29-25(19-7-9-20(27)10-8-19)28-21(26(29)30)14-18-6-12-23(31-3)24(15-18)32-4/h5-15H,1-4H3/b21-14-
InChIKeyJFYHJHKKXQHQOG-STZFKDTASA-N
MW446.93 g/mol
LogP5.81
Rot. Bonds5

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

(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one (PubChem CID 45105619) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one
PubChem CID45105619
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(C)cc3C)C2=O)cc1OC
InChIInChI=1S/C26H23ClN2O3/c1-16-5-11-22(17(2)13-16)29-25(19-7-9-20(27)10-8-19)28-21(26(29)30)14-18-6-12-23(31-3)24(15-18)32-4/h5-15H,1-4H3/b21-14-
InChIKeyJFYHJHKKXQHQOG-STZFKDTASA-N
XLogP5.81
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one?
The IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one (CID 45105619) is (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one.
What is the SMILES notation for (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one?
The canonical SMILES for (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one is COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(C)cc3C)C2=O)cc1OC.
What is the InChIKey of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one?
The InChIKey is JFYHJHKKXQHQOG-STZFKDTASA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-16-5-11-22(17(2)13-16)29-25(19-7-9-20(27)10-8-19)28-21(26(29)30)14-18-6-12-23(31-3)24(15-18)32-4/h5-15H,1-4H3/b21-14-.
What are the key properties of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one?
(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one has a molecular weight of 446.93 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one is sourced from PubChem (CID 45105619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).