2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C38H41ClN2O6S — CID 88867309

About 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867309) has the molecular formula C38H41ClN2O6S and a molecular weight of 689.27 g/mol. Its IUPAC name is 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88867309
• Molecular Formula: C38H41ClN2O6S
• Molecular Weight: 689.27 g/mol
• Exact Mass: 688.24
• IUPAC Name: 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: COc1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)ccc1-c1ccc(Cl)cc1C
• InChI: InChI=1S/C38H41ClN2O6S/c1-25-22-30(39)14-16-32(25)33-17-15-31(24-35(33)47-5)41-37(43)34(28-10-6-26(7-11-28)18-19-38(2,3)4)23-27-8-12-29(13-9-27)36(42)40-20-21-48(44,45)46/h6-19,22,24,34H,20-21,23H2,1-5H3,(H,40,42)(H,41,43)(H,44,45,46)/b19-18+
• InChIKey: OXBUOJYEMGFCER-VHEBQXMUSA-N
• XLogP: 7.97
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.27
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88867309) is 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is COc1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)ccc1-c1ccc(Cl)cc1C.

What is the InChIKey of 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is OXBUOJYEMGFCER-VHEBQXMUSA-N. The full InChI is InChI=1S/C38H41ClN2O6S/c1-25-22-30(39)14-16-32(25)33-17-15-31(24-35(33)47-5)41-37(43)34(28-10-6-26(7-11-28)18-19-38(2,3)4)23-27-8-12-29(13-9-27)36(42)40-20-21-48(44,45)46/h6-19,22,24,34H,20-21,23H2,1-5H3,(H,40,42)(H,41,43)(H,44,45,46)/b19-18+.

What are the key properties of 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 689.27 g/mol, XLogP of 7.97, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-methoxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).