N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

C37H26Cl2N2O3 — CID 22787144

About N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 22787144) has the molecular formula C37H26Cl2N2O3 and a molecular weight of 617.53 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22787144
• Molecular Formula: C37H26Cl2N2O3
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.13
• IUPAC Name: N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1)/C(=C/c1c(Cl)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H26Cl2N2O3/c38-32-12-7-13-33(39)31(32)24-34(41-36(43)29-10-5-2-6-11-29)37(44)40-30-21-19-28(20-22-30)35(42)23-16-25-14-17-27(18-15-25)26-8-3-1-4-9-26/h1-24H,(H,40,44)(H,41,43)/b23-16+,34-24-
• InChIKey: XUZJHMZBSKTYKE-VXTOAPSDSA-N
• XLogP: 8.97
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 22787144) is N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1)/C(=C/c1c(Cl)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The InChIKey is XUZJHMZBSKTYKE-VXTOAPSDSA-N. The full InChI is InChI=1S/C37H26Cl2N2O3/c38-32-12-7-13-33(39)31(32)24-34(41-36(43)29-10-5-2-6-11-29)37(44)40-30-21-19-28(20-22-30)35(42)23-16-25-14-17-27(18-15-25)26-8-3-1-4-9-26/h1-24H,(H,40,44)(H,41,43)/b23-16+,34-24-.

What are the key properties of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 617.53 g/mol, XLogP of 8.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).