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

C41H39Cl3N2O5S — CID 88867300

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

2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867300) has the molecular formula C41H39Cl3N2O5S and a molecular weight of 778.20 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88867300
• Molecular Formula: C41H39Cl3N2O5S
• Molecular Weight: 778.20 g/mol
• Exact Mass: 776.16
• IUPAC Name: 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)ccc1-c1ccc(Cl)c(Cl)c1Cl
• InChI: InChI=1S/C41H39Cl3N2O5S/c1-25-23-32(17-18-33(25)34-19-20-36(42)38(44)37(34)43)46-40(48)35(24-26-5-7-30(8-6-26)39(47)45-21-22-52(49,50)51)29-11-9-27(10-12-29)28-13-15-31(16-14-28)41(2,3)4/h5-20,23,35H,21-22,24H2,1-4H3,(H,45,47)(H,46,48)(H,49,50,51)
• InChIKey: VJFNTUQTTPUWDL-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.20
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88867300) is 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

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

The canonical SMILES for 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)ccc1-c1ccc(Cl)c(Cl)c1Cl.

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

The InChIKey is VJFNTUQTTPUWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Cl3N2O5S/c1-25-23-32(17-18-33(25)34-19-20-36(42)38(44)37(34)43)46-40(48)35(24-26-5-7-30(8-6-26)39(47)45-21-22-52(49,50)51)29-11-9-27(10-12-29)28-13-15-31(16-14-28)41(2,3)4/h5-20,23,35H,21-22,24H2,1-4H3,(H,45,47)(H,46,48)(H,49,50,51).

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

2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 778.20 g/mol, XLogP of 10.17, 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-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).