2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid

C37H32FNO5S — CID 68980872

About 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid

2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 68980872) has the molecular formula C37H32FNO5S and a molecular weight of 621.73 g/mol. Its IUPAC name is 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid
• PubChem CID: 68980872
• Molecular Formula: C37H32FNO5S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.20
• IUPAC Name: 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid
• SMILES: O=C(O)C(Cc1cccc(F)c1)NCS(=O)(=O)C1(c2c(Cc3ccccc3)oc3ccccc23)C=CC(c2ccccc2)C=C1
• InChI: InChI=1S/C37H32FNO5S/c38-30-15-9-12-27(22-30)23-32(36(40)41)39-25-45(42,43)37(20-18-29(19-21-37)28-13-5-2-6-14-28)35-31-16-7-8-17-33(31)44-34(35)24-26-10-3-1-4-11-26/h1-22,29,32,39H,23-25H2,(H,40,41)
• InChIKey: OMZDPAHGJWEZGK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid?

The IUPAC name of 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid (CID 68980872) is 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid.

What is the SMILES notation for 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid?

The canonical SMILES for 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid is O=C(O)C(Cc1cccc(F)c1)NCS(=O)(=O)C1(c2c(Cc3ccccc3)oc3ccccc23)C=CC(c2ccccc2)C=C1.

What is the InChIKey of 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid?

The InChIKey is OMZDPAHGJWEZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FNO5S/c38-30-15-9-12-27(22-30)23-32(36(40)41)39-25-45(42,43)37(20-18-29(19-21-37)28-13-5-2-6-14-28)35-31-16-7-8-17-33(31)44-34(35)24-26-10-3-1-4-11-26/h1-22,29,32,39H,23-25H2,(H,40,41).

What are the key properties of 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid?

2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 621.73 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 68980872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).