N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C42H31Cl2N3O4S — CID 19307015

About N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19307015) has the molecular formula C42H31Cl2N3O4S and a molecular weight of 744.70 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19307015
• Molecular Formula: C42H31Cl2N3O4S
• Molecular Weight: 744.70 g/mol
• Exact Mass: 743.14
• IUPAC Name: N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C42H31Cl2N3O4S/c43-31-20-19-30(37(44)26-31)25-38(47-40(48)29-13-6-2-7-14-29)41(49)46-33-15-10-18-36(27-33)52-39(28-11-4-1-5-12-28)42(50)45-32-21-23-35(24-22-32)51-34-16-8-3-9-17-34/h1-27,39H,(H,45,50)(H,46,49)(H,47,48)/b38-25+
• InChIKey: UPYKBYHOJGIZKU-XPGZBYHPSA-N
• XLogP: 10.67
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.70
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	3
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 N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19307015) is N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is UPYKBYHOJGIZKU-XPGZBYHPSA-N. The full InChI is InChI=1S/C42H31Cl2N3O4S/c43-31-20-19-30(37(44)26-31)25-38(47-40(48)29-13-6-2-7-14-29)41(49)46-33-15-10-18-36(27-33)52-39(28-11-4-1-5-12-28)42(50)45-32-21-23-35(24-22-32)51-34-16-8-3-9-17-34/h1-27,39H,(H,45,50)(H,46,49)(H,47,48)/b38-25+.

What are the key properties of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 744.70 g/mol, XLogP of 10.67, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).