(2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid

C28H22Cl2FNO6 — CID 155034691

About (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid

(2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid (PubChem CID 155034691) has the molecular formula C28H22Cl2FNO6 and a molecular weight of 558.39 g/mol. Its IUPAC name is (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid
• PubChem CID: 155034691
• Molecular Formula: C28H22Cl2FNO6
• Molecular Weight: 558.39 g/mol
• Exact Mass: 557.08
• IUPAC Name: (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid
• SMILES: CC(=O)c1cc(F)c2c(c1)C(=O)N([C@@H](C(=O)O)c1ccc(Cl)cc1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H22Cl2FNO6/c1-15(33)17-12-22-24(23(31)13-17)28(38-21-10-11-37-14-21,18-4-8-20(30)9-5-18)32(26(22)34)25(27(35)36)16-2-6-19(29)7-3-16/h2-9,12-13,21,25H,10-11,14H2,1H3,(H,35,36)/t21-,25+,28+/m0/s1
• InChIKey: IPIIXHTUUXDMDK-GOEWEAILSA-N
• XLogP: 5.62
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.39
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid?

The IUPAC name of (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid (CID 155034691) is (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid.

What is the SMILES notation for (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid?

The canonical SMILES for (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid is CC(=O)c1cc(F)c2c(c1)C(=O)N([C@@H](C(=O)O)c1ccc(Cl)cc1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1.

What is the InChIKey of (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid?

The InChIKey is IPIIXHTUUXDMDK-GOEWEAILSA-N. The full InChI is InChI=1S/C28H22Cl2FNO6/c1-15(33)17-12-22-24(23(31)13-17)28(38-21-10-11-37-14-21,18-4-8-20(30)9-5-18)32(26(22)34)25(27(35)36)16-2-6-19(29)7-3-16/h2-9,12-13,21,25H,10-11,14H2,1H3,(H,35,36)/t21-,25+,28+/m0/s1.

What are the key properties of (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid?

(2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid has a molecular weight of 558.39 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid is sourced from PubChem (CID 155034691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).