[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate

C32H22Cl2N2O3 — CID 2430188

About [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 2430188) has the molecular formula C32H22Cl2N2O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
• PubChem CID: 2430188
• Molecular Formula: C32H22Cl2N2O3
• Molecular Weight: 553.45 g/mol
• Exact Mass: 552.10
• IUPAC Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
• SMILES: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1)OCC(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C32H22Cl2N2O3/c33-28-17-15-25(19-29(28)34)30(37)21-39-31(38)18-16-26-20-36(27-9-5-2-6-10-27)35-32(26)24-13-11-23(12-14-24)22-7-3-1-4-8-22/h1-20H,21H2/b18-16+
• InChIKey: LKZHSTCLNCRIJT-FBMGVBCBSA-N
• XLogP: 7.95
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate (CID 2430188) is [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1)OCC(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate?

The InChIKey is LKZHSTCLNCRIJT-FBMGVBCBSA-N. The full InChI is InChI=1S/C32H22Cl2N2O3/c33-28-17-15-25(19-29(28)34)30(37)21-39-31(38)18-16-26-20-36(27-9-5-2-6-10-27)35-32(26)24-13-11-23(12-14-24)22-7-3-1-4-8-22/h1-20H,21H2/b18-16+.

What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate?

[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 553.45 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2430188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).