N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C45H39N3O7S — CID 19314215

About N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314215) has the molecular formula C45H39N3O7S and a molecular weight of 765.89 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314215
• Molecular Formula: C45H39N3O7S
• Molecular Weight: 765.89 g/mol
• Exact Mass: 765.25
• IUPAC Name: N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1
• InChI: InChI=1S/C45H39N3O7S/c1-52-39-29-41(54-3)40(53-2)27-32(39)26-38(48-43(49)31-16-9-5-10-17-31)44(50)47-34-18-13-21-37(28-34)56-42(30-14-7-4-8-15-30)45(51)46-33-22-24-36(25-23-33)55-35-19-11-6-12-20-35/h4-29,42H,1-3H3,(H,46,51)(H,47,50)(H,48,49)/b38-26+
• InChIKey: VMKAONVJSOPBJL-DZTJYMNTSA-N
• XLogP: 9.39
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.89
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314215) is N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1.

What is the InChIKey of N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is VMKAONVJSOPBJL-DZTJYMNTSA-N. The full InChI is InChI=1S/C45H39N3O7S/c1-52-39-29-41(54-3)40(53-2)27-32(39)26-38(48-43(49)31-16-9-5-10-17-31)44(50)47-34-18-13-21-37(28-34)56-42(30-14-7-4-8-15-30)45(51)46-33-22-24-36(25-23-33)55-35-19-11-6-12-20-35/h4-29,42H,1-3H3,(H,46,51)(H,47,50)(H,48,49)/b38-26+.

What are the key properties of N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 765.89 g/mol, XLogP of 9.39, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).