chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid

C31H32Cl2FNO6 — CID 156800866

About chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid

chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid (PubChem CID 156800866) has the molecular formula C31H32Cl2FNO6 and a molecular weight of 604.50 g/mol. Its IUPAC name is chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid
• PubChem CID: 156800866
• Molecular Formula: C31H32Cl2FNO6
• Molecular Weight: 604.50 g/mol
• Exact Mass: 603.16
• IUPAC Name: chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid
• SMILES: COC1c2c(F)cc(C(C)(O)C3CCOCC3)cc2C(=O)N1C(CC(=O)O)c1ccc(Cl)cc1.Clc1ccccc1
• InChI: InChI=1S/C25H27ClFNO6.C6H5Cl/c1-25(32,15-7-9-34-10-8-15)16-11-18-22(19(27)12-16)24(33-2)28(23(18)31)20(13-21(29)30)14-3-5-17(26)6-4-14;7-6-4-2-1-3-5-6/h3-6,11-12,15,20,24,32H,7-10,13H2,1-2H3,(H,29,30);1-5H
• InChIKey: GVKPNDDGFXNNOL-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.50
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid?

The IUPAC name of chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid (CID 156800866) is chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid.

What is the SMILES notation for chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid?

The canonical SMILES for chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid is COC1c2c(F)cc(C(C)(O)C3CCOCC3)cc2C(=O)N1C(CC(=O)O)c1ccc(Cl)cc1.Clc1ccccc1.

What is the InChIKey of chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid?

The InChIKey is GVKPNDDGFXNNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFNO6.C6H5Cl/c1-25(32,15-7-9-34-10-8-15)16-11-18-22(19(27)12-16)24(33-2)28(23(18)31)20(13-21(29)30)14-3-5-17(26)6-4-14;7-6-4-2-1-3-5-6/h3-6,11-12,15,20,24,32H,7-10,13H2,1-2H3,(H,29,30);1-5H.

What are the key properties of chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid?

chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid has a molecular weight of 604.50 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid is sourced from PubChem (CID 156800866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).