(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid

C32H32Cl2FNO6 — CID 170204220

About (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid

(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (PubChem CID 170204220) has the molecular formula C32H32Cl2FNO6 and a molecular weight of 616.51 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
• PubChem CID: 170204220
• Molecular Formula: C32H32Cl2FNO6
• Molecular Weight: 616.51 g/mol
• Exact Mass: 615.16
• IUPAC Name: (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
• SMILES: CCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)C2(OC)c1ccc(Cl)cc1)C1CCOCC1
• InChI: InChI=1S/C32H32Cl2FNO6/c1-3-31(40,20-12-14-42-15-13-20)22-16-25-29(26(35)17-22)32(41-2,21-6-10-24(34)11-7-21)36(30(25)39)27(18-28(37)38)19-4-8-23(33)9-5-19/h4-11,16-17,20,27,40H,3,12-15,18H2,1-2H3,(H,37,38)/t27-,31?,32?/m0/s1
• InChIKey: TXTARTLLGHDDSD-ZHGDCFTFSA-N
• XLogP: 6.68
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.51
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?

The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (CID 170204220) is (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid.

What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?

The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is CCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)C2(OC)c1ccc(Cl)cc1)C1CCOCC1.

What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?

The InChIKey is TXTARTLLGHDDSD-ZHGDCFTFSA-N. The full InChI is InChI=1S/C32H32Cl2FNO6/c1-3-31(40,20-12-14-42-15-13-20)22-16-25-29(26(35)17-22)32(41-2,21-6-10-24(34)11-7-21)36(30(25)39)27(18-28(37)38)19-4-8-23(33)9-5-19/h4-11,16-17,20,27,40H,3,12-15,18H2,1-2H3,(H,37,38)/t27-,31?,32?/m0/s1.

What are the key properties of (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?

(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid has a molecular weight of 616.51 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 170204220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).