2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C32H27FN2O4 — CID 70975248

About 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 70975248) has the molecular formula C32H27FN2O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
• PubChem CID: 70975248
• Molecular Formula: C32H27FN2O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3F)cc2C1=O
• InChI: InChI=1S/C32H27FN2O4/c1-19(2)29(32(38)39)35-18-24-13-12-23(16-27(24)31(35)37)26-15-14-25(17-28(26)33)34-30(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-17,19,29H,18H2,1-2H3,(H,34,36)(H,38,39)
• InChIKey: YRBKOPAEQRLUDT-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 70975248) is 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3F)cc2C1=O.

What is the InChIKey of 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The InChIKey is YRBKOPAEQRLUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O4/c1-19(2)29(32(38)39)35-18-24-13-12-23(16-27(24)31(35)37)26-15-14-25(17-28(26)33)34-30(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-17,19,29H,18H2,1-2H3,(H,34,36)(H,38,39).

What are the key properties of 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 522.58 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 70975248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).