4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

C39H39NO6S — CID 153074511

About 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 153074511) has the molecular formula C39H39NO6S and a molecular weight of 649.81 g/mol. Its IUPAC name is 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• PubChem CID: 153074511
• Molecular Formula: C39H39NO6S
• Molecular Weight: 649.81 g/mol
• Exact Mass: 649.25
• IUPAC Name: 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• SMILES: CC(C)(C)/C=C/c1ccc([C@H](Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1
• InChI: InChI=1S/C39H39NO6S/c1-39(2,3)23-22-27-10-14-29(15-11-27)34(25-28-12-16-30(17-13-28)35(41)8-6-24-47(43,44)45)38(42)40-33-20-18-31(19-21-33)37-26-32-7-4-5-9-36(32)46-37/h4-5,7,9-23,26,34H,6,8,24-25H2,1-3H3,(H,40,42)(H,43,44,45)/b23-22+/t34-/m0/s1
• InChIKey: VMAIDXAOQMTVHV-VEJILBAHSA-N
• XLogP: 8.97
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.81
LogP ≤ 5	8.97
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-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The IUPAC name of 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 153074511) is 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is CC(C)(C)/C=C/c1ccc([C@H](Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1.

What is the InChIKey of 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The InChIKey is VMAIDXAOQMTVHV-VEJILBAHSA-N. The full InChI is InChI=1S/C39H39NO6S/c1-39(2,3)23-22-27-10-14-29(15-11-27)34(25-28-12-16-30(17-13-28)35(41)8-6-24-47(43,44)45)38(42)40-33-20-18-31(19-21-33)37-26-32-7-4-5-9-36(32)46-37/h4-5,7,9-23,26,34H,6,8,24-25H2,1-3H3,(H,40,42)(H,43,44,45)/b23-22+/t34-/m0/s1.

What are the key properties of 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 649.81 g/mol, XLogP of 8.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 153074511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).