chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid

C31H32Cl2FNO6 — CID 142440794

About chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid

chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid (PubChem CID 142440794) has the molecular formula C31H32Cl2FNO6 and a molecular weight of 604.50 g/mol. Its IUPAC name is chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid
• PubChem CID: 142440794
• Molecular Formula: C31H32Cl2FNO6
• Molecular Weight: 604.50 g/mol
• Exact Mass: 603.16
• IUPAC Name: chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid
• SMILES: CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1C(=O)O)[C@@H]2OC)C1CCOCC1.Clc1ccccc1
• InChI: InChI=1S/C25H27ClFNO6.C6H5Cl/c1-3-25(32,15-6-8-34-9-7-15)16-10-19-21(20(27)11-16)23(33-2)28(22(19)29)13-14-4-5-17(26)12-18(14)24(30)31;7-6-4-2-1-3-5-6/h4-5,10-12,15,23,32H,3,6-9,13H2,1-2H3,(H,30,31);1-5H/t23-,25+;/m1./s1
• InChIKey: XMWMUTSWGYNFNR-BUDDBBPTSA-N
• XLogP: 6.84
• 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	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid?

The IUPAC name of chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid (CID 142440794) is chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid.

What is the SMILES notation for chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid?

The canonical SMILES for chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid is CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1C(=O)O)[C@@H]2OC)C1CCOCC1.Clc1ccccc1.

What is the InChIKey of chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid?

The InChIKey is XMWMUTSWGYNFNR-BUDDBBPTSA-N. The full InChI is InChI=1S/C25H27ClFNO6.C6H5Cl/c1-3-25(32,15-6-8-34-9-7-15)16-10-19-21(20(27)11-16)23(33-2)28(22(19)29)13-14-4-5-17(26)12-18(14)24(30)31;7-6-4-2-1-3-5-6/h4-5,10-12,15,23,32H,3,6-9,13H2,1-2H3,(H,30,31);1-5H/t23-,25+;/m1./s1.

What are the key properties of chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid?

chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid has a molecular weight of 604.50 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 142440794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).