(2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid

C32H30Cl2FNO5 — CID 142440951

About (2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid

(2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid (PubChem CID 142440951) has the molecular formula C32H30Cl2FNO5 and a molecular weight of 598.50 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid
• PubChem CID: 142440951
• Molecular Formula: C32H30Cl2FNO5
• Molecular Weight: 598.50 g/mol
• Exact Mass: 597.15
• IUPAC Name: (2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid
• SMILES: C=C(c1cc(F)c2c(c1)C(=O)N([C@H](c1ccc(Cl)cc1)[C@H](C)C(=O)O)C2(OC)c1ccc(Cl)cc1)C1CCOCC1
• InChI: InChI=1S/C32H30Cl2FNO5/c1-18(20-12-14-41-15-13-20)22-16-26-28(27(35)17-22)32(40-3,23-6-10-25(34)11-7-23)36(30(26)37)29(19(2)31(38)39)21-4-8-24(33)9-5-21/h4-11,16-17,19-20,29H,1,12-15H2,2-3H3,(H,38,39)/t19-,29-,32?/m0/s1
• InChIKey: JAVGOKYHPZYVNZ-AWKDCALPSA-N
• XLogP: 7.34
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.50
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid (CID 142440951) is (2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid.

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

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

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

The InChIKey is JAVGOKYHPZYVNZ-AWKDCALPSA-N. The full InChI is InChI=1S/C32H30Cl2FNO5/c1-18(20-12-14-41-15-13-20)22-16-26-28(27(35)17-22)32(40-3,23-6-10-25(34)11-7-23)36(30(26)37)29(19(2)31(38)39)21-4-8-24(33)9-5-21/h4-11,16-17,19-20,29H,1,12-15H2,2-3H3,(H,38,39)/t19-,29-,32?/m0/s1.

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

(2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid has a molecular weight of 598.50 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 142440951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).