2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H30ClNO4S — CID 20648697

About 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20648697) has the molecular formula C33H30ClNO4S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 20648697
• Molecular Formula: C33H30ClNO4S
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(/C=C/c2ccc(Oc3ccc(Cl)cc3)cc2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C33H30ClNO4S/c1-22-5-3-4-6-28(22)30-21-24(11-18-29(30)32(36)35-31(33(37)38)19-20-40-2)8-7-23-9-14-26(15-10-23)39-27-16-12-25(34)13-17-27/h3-18,21,31H,19-20H2,1-2H3,(H,35,36)(H,37,38)/b8-7+
• InChIKey: WQNYJKRJNYBYIC-BQYQJAHWSA-N
• XLogP: 8.21
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20648697) is 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(/C=C/c2ccc(Oc3ccc(Cl)cc3)cc2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is WQNYJKRJNYBYIC-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H30ClNO4S/c1-22-5-3-4-6-28(22)30-21-24(11-18-29(30)32(36)35-31(33(37)38)19-20-40-2)8-7-23-9-14-26(15-10-23)39-27-16-12-25(34)13-17-27/h3-18,21,31H,19-20H2,1-2H3,(H,35,36)(H,37,38)/b8-7+.

What are the key properties of 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 572.13 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20648697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).