4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

C38H40ClNO5S — CID 158054835

About 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 158054835) has the molecular formula C38H40ClNO5S and a molecular weight of 658.26 g/mol. Its IUPAC name is 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• PubChem CID: 158054835
• Molecular Formula: C38H40ClNO5S
• Molecular Weight: 658.26 g/mol
• Exact Mass: 657.23
• IUPAC Name: 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• SMILES: Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C38H40ClNO5S/c1-26-24-32(39)17-20-34(26)29-15-18-33(19-16-29)40-37(42)35(30-11-7-27(8-12-30)21-22-38(2,3)4)25-28-9-13-31(14-10-28)36(41)6-5-23-46(43,44)45/h7-22,24,35H,5-6,23,25H2,1-4H3,(H,40,42)(H,43,44,45)/b22-21+
• InChIKey: FJXLMZYCNZSTFJ-QURGRASLSA-N
• XLogP: 9.19
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.26
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The IUPAC name of 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 158054835) is 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)cc1.

What is the InChIKey of 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The InChIKey is FJXLMZYCNZSTFJ-QURGRASLSA-N. The full InChI is InChI=1S/C38H40ClNO5S/c1-26-24-32(39)17-20-34(26)29-15-18-33(19-16-29)40-37(42)35(30-11-7-27(8-12-30)21-22-38(2,3)4)25-28-9-13-31(14-10-28)36(41)6-5-23-46(43,44)45/h7-22,24,35H,5-6,23,25H2,1-4H3,(H,40,42)(H,43,44,45)/b22-21+.

What are the key properties of 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 658.26 g/mol, XLogP of 9.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 158054835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).