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

C31H30Cl2FNO6 — CID 135281674

IUPAC(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
SMILESCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCOCC3)cc2C(=O)N1[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C31H30Cl2FNO6/c1-30(39,19-11-13-41-14-12-19)21-15-24-28(25(34)16-21)31(40-2,20-5-9-23(33)10-6-20)35(29(24)38)26(17-27(36)37)18-3-7-22(32)8-4-18/h3-10,15-16,19,26,39H,11-14,17H2,1-2H3,(H,36,37)/t26-,30?,31+/m0/s1
InChIKeyAVDHVIXZENQIRS-JCHZNZEOSA-N
MW602.49 g/mol
LogP6.29
Rot. Bonds8

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

(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (PubChem CID 135281674) has the molecular formula C31H30Cl2FNO6 and a molecular weight of 602.49 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
PubChem CID135281674
Molecular FormulaC31H30Cl2FNO6
Molecular Weight602.49 g/mol
Exact Mass601.14
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
SMILESCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCOCC3)cc2C(=O)N1[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C31H30Cl2FNO6/c1-30(39,19-11-13-41-14-12-19)21-15-24-28(25(34)16-21)31(40-2,20-5-9-23(33)10-6-20)35(29(24)38)26(17-27(36)37)18-3-7-22(32)8-4-18/h3-10,15-16,19,26,39H,11-14,17H2,1-2H3,(H,36,37)/t26-,30?,31+/m0/s1
InChIKeyAVDHVIXZENQIRS-JCHZNZEOSA-N
XLogP6.29
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.49
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid with MolForge

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Related Compounds

(2S,3S)-3-(4-chlorophenyl)-3-((R)-1-(4-chlorophenyl)-7-fluoro-5-((S)-1-hydroxy-1-(tetrahydro-2H-pyran-4-yl)propyl)-1-methoxy-3-oxoisoindolin-2-yl)-2-methylpropanoic acid
CID 135281467
(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
CID 135281739
(+/-)-(S)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one
CID 51350512
US10544132, Example 16
CID 135281465
US10544132, Example 1
CID 135281635
US10544132, Example 2
CID 135281669
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765584
4-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 145765596
US11236047, Example 98
CID 135281416
US11236047, Example 137
CID 135281444
US10544132, Example 136
CID 135281761
US10544132, Example 88
CID 154732995

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (CID 135281674) is (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCOCC3)cc2C(=O)N1[C@@H](CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The InChIKey is AVDHVIXZENQIRS-JCHZNZEOSA-N. The full InChI is InChI=1S/C31H30Cl2FNO6/c1-30(39,19-11-13-41-14-12-19)21-15-24-28(25(34)16-21)31(40-2,20-5-9-23(33)10-6-20)35(29(24)38)26(17-27(36)37)18-3-7-22(32)8-4-18/h3-10,15-16,19,26,39H,11-14,17H2,1-2H3,(H,36,37)/t26-,30?,31+/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid has a molecular weight of 602.49 g/mol, XLogP of 6.29, 8 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-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 135281674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).