4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

C40H34FNO6S — CID 147504552

About 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 147504552) has the molecular formula C40H34FNO6S and a molecular weight of 675.78 g/mol. Its IUPAC name is 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• PubChem CID: 147504552
• Molecular Formula: C40H34FNO6S
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.21
• IUPAC Name: 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• SMILES: O=C(CCCS(=O)(=O)O)c1ccc(CC(Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1
• InChI: InChI=1S/C40H34FNO6S/c41-35-19-15-30(16-20-35)29-11-7-27(8-12-29)24-34(25-28-9-13-31(14-10-28)37(43)5-3-23-49(45,46)47)40(44)42-36-21-17-32(18-22-36)39-26-33-4-1-2-6-38(33)48-39/h1-2,4,6-22,26,34H,3,5,23-25H2,(H,42,44)(H,45,46,47)
• InChIKey: FIBQHFQXPAVFDA-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
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 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The IUPAC name of 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 147504552) is 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is O=C(CCCS(=O)(=O)O)c1ccc(CC(Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1.

What is the InChIKey of 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The InChIKey is FIBQHFQXPAVFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34FNO6S/c41-35-19-15-30(16-20-35)29-11-7-27(8-12-29)24-34(25-28-9-13-31(14-10-28)37(43)5-3-23-49(45,46)47)40(44)42-36-21-17-32(18-22-36)39-26-33-4-1-2-6-38(33)48-39/h1-2,4,6-22,26,34H,3,5,23-25H2,(H,42,44)(H,45,46,47).

What are the key properties of 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 675.78 g/mol, XLogP of 8.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 147504552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).