2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C42H44N2O5S — CID 88867505

About 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867505) has the molecular formula C42H44N2O5S and a molecular weight of 688.89 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88867505
• Molecular Formula: C42H44N2O5S
• Molecular Weight: 688.89 g/mol
• Exact Mass: 688.30
• IUPAC Name: 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1ccc(-c2ccc(NC(=O)C(Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1
• InChI: InChI=1S/C42H44N2O5S/c1-28-6-23-38(29(2)26-28)33-17-21-37(22-18-33)44-41(46)39(27-30-7-9-35(10-8-30)40(45)43-24-25-50(47,48)49)34-13-11-31(12-14-34)32-15-19-36(20-16-32)42(3,4)5/h6-23,26,39H,24-25,27H2,1-5H3,(H,43,45)(H,44,46)(H,47,48,49)
• InChIKey: SYICARWDNXSPKE-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
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 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88867505) is 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1ccc(-c2ccc(NC(=O)C(Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1.

What is the InChIKey of 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is SYICARWDNXSPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O5S/c1-28-6-23-38(29(2)26-28)33-17-21-37(22-18-33)44-41(46)39(27-30-7-9-35(10-8-30)40(45)43-24-25-50(47,48)49)34-13-11-31(12-14-34)32-15-19-36(20-16-32)42(3,4)5/h6-23,26,39H,24-25,27H2,1-5H3,(H,43,45)(H,44,46)(H,47,48,49).

What are the key properties of 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 688.89 g/mol, XLogP of 8.52, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).