ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate

C31H27Cl2F2NO6 — CID 137411537

About ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate

ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate (PubChem CID 137411537) has the molecular formula C31H27Cl2F2NO6 and a molecular weight of 618.46 g/mol. Its IUPAC name is ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate
• PubChem CID: 137411537
• Molecular Formula: C31H27Cl2F2NO6
• Molecular Weight: 618.46 g/mol
• Exact Mass: 617.12
• IUPAC Name: ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate
• SMILES: CCOC(=O)C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(C(C)=O)cc(F)c2[C@]1(OCC1(F)COC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H27Cl2F2NO6/c1-3-41-27(38)14-26(19-4-8-22(32)9-5-19)36-29(39)24-12-20(18(2)37)13-25(34)28(24)31(36,21-6-10-23(33)11-7-21)42-17-30(35)15-40-16-30/h4-13,26H,3,14-17H2,1-2H3/t26-,31+/m0/s1
• InChIKey: RXHFRRBIFZYFJN-SUYBVONHSA-N
• XLogP: 6.44
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.46
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate?

The IUPAC name of ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate (CID 137411537) is ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate.

What is the SMILES notation for ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate?

The canonical SMILES for ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate is CCOC(=O)C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(C(C)=O)cc(F)c2[C@]1(OCC1(F)COC1)c1ccc(Cl)cc1.

What is the InChIKey of ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate?

The InChIKey is RXHFRRBIFZYFJN-SUYBVONHSA-N. The full InChI is InChI=1S/C31H27Cl2F2NO6/c1-3-41-27(38)14-26(19-4-8-22(32)9-5-19)36-29(39)24-12-20(18(2)37)13-25(34)28(24)31(36,21-6-10-23(33)11-7-21)42-17-30(35)15-40-16-30/h4-13,26H,3,14-17H2,1-2H3/t26-,31+/m0/s1.

What are the key properties of ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate?

ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate has a molecular weight of 618.46 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 137411537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).