(3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone

C24H19Cl2N3O2 — CID 70022744

About (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone

(3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone (PubChem CID 70022744) has the molecular formula C24H19Cl2N3O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone
• PubChem CID: 70022744
• Molecular Formula: C24H19Cl2N3O2
• Molecular Weight: 452.34 g/mol
• Exact Mass: 451.09
• IUPAC Name: (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone
• SMILES: [H]/N=C1\CC=C(C(O)(c2ccc(Cl)cc2)c2cncn2C)C=C1C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C24H19Cl2N3O2/c1-29-14-28-13-22(29)24(31,16-5-8-18(25)9-6-16)17-7-10-21(27)20(12-17)23(30)15-3-2-4-19(26)11-15/h2-9,11-14,27,31H,10H2,1H3/b27-21+
• InChIKey: RJHYDABADSOMOC-SZXQPVLSSA-N
• XLogP: 5.12
• TPSA: 78.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.34
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone?

The IUPAC name of (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone (CID 70022744) is (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone.

What is the SMILES notation for (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone?

The canonical SMILES for (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone is [H]/N=C1\CC=C(C(O)(c2ccc(Cl)cc2)c2cncn2C)C=C1C(=O)c1cccc(Cl)c1.

What is the InChIKey of (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone?

The InChIKey is RJHYDABADSOMOC-SZXQPVLSSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2/c1-29-14-28-13-22(29)24(31,16-5-8-18(25)9-6-16)17-7-10-21(27)20(12-17)23(30)15-3-2-4-19(26)11-15/h2-9,11-14,27,31H,10H2,1H3/b27-21+.

What are the key properties of (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone?

(3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone has a molecular weight of 452.34 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)-[3-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-6-iminocyclohexa-1,3-dien-1-yl]methanone is sourced from PubChem (CID 70022744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).