4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid

C36H33NO4 — CID 67766199

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

4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid (PubChem CID 67766199) has the molecular formula C36H33NO4 and a molecular weight of 543.66 g/mol. Its IUPAC name is 4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid
• PubChem CID: 67766199
• Molecular Formula: C36H33NO4
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.24
• IUPAC Name: 4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid
• SMILES: CC(C)(C)/C=C/c1ccc([C@@H](Cc2ccc(C(=O)O)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1
• InChI: InChI=1S/C36H33NO4/c1-36(2,3)21-20-24-8-12-26(13-9-24)31(22-25-10-14-28(15-11-25)35(39)40)34(38)37-30-18-16-27(17-19-30)33-23-29-6-4-5-7-32(29)41-33/h4-21,23,31H,22H2,1-3H3,(H,37,38)(H,39,40)/b21-20+/t31-/m1/s1
• InChIKey: WIWDRHSVMRCORL-UKVQCBHUSA-N
• XLogP: 8.82
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid?

The IUPAC name of 4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid (CID 67766199) is 4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid.

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

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

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

The InChIKey is WIWDRHSVMRCORL-UKVQCBHUSA-N. The full InChI is InChI=1S/C36H33NO4/c1-36(2,3)21-20-24-8-12-26(13-9-24)31(22-25-10-14-28(15-11-25)35(39)40)34(38)37-30-18-16-27(17-19-30)33-23-29-6-4-5-7-32(29)41-33/h4-21,23,31H,22H2,1-3H3,(H,37,38)(H,39,40)/b21-20+/t31-/m1/s1.

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

4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid has a molecular weight of 543.66 g/mol, XLogP of 8.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 67766199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).