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

C31H29Cl2F2NO6 — CID 135281416

IUPAC(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
SMILESCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3(F)CCOCC3)cc2C(=O)N1[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2F2NO6/c1-29(40,30(35)11-13-42-14-12-30)20-15-23-27(24(34)16-20)31(41-2,19-5-9-22(33)10-6-19)36(28(23)39)25(17-26(37)38)18-3-7-21(32)8-4-18/h3-10,15-16,25,40H,11-14,17H2,1-2H3,(H,37,38)/t25-,29?,31+/m0/s1
InChIKeyHZTQINJSGAPBLS-SBYPTKLRSA-N
MW620.48 g/mol
LogP6.38
Rot. Bonds8

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

(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (PubChem CID 135281416) has the molecular formula C31H29Cl2F2NO6 and a molecular weight of 620.48 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-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-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
PubChem CID135281416
Molecular FormulaC31H29Cl2F2NO6
Molecular Weight620.48 g/mol
Exact Mass619.13
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
SMILESCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3(F)CCOCC3)cc2C(=O)N1[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2F2NO6/c1-29(40,30(35)11-13-42-14-12-30)20-15-23-27(24(34)16-20)31(41-2,19-5-9-22(33)10-6-19)36(28(23)39)25(17-26(37)38)18-3-7-21(32)8-4-18/h3-10,15-16,25,40H,11-14,17H2,1-2H3,(H,37,38)/t25-,29?,31+/m0/s1
InChIKeyHZTQINJSGAPBLS-SBYPTKLRSA-N
XLogP6.38
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.48
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-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 137
CID 135281444
US11236047, Example 88
CID 135281674
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-(4-fluorooxan-4-yl)-1-hydroxyethyl]-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-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (CID 135281416) is (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-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-(4-fluorooxan-4-yl)-1-hydroxyethyl]-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-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3(F)CCOCC3)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-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The InChIKey is HZTQINJSGAPBLS-SBYPTKLRSA-N. The full InChI is InChI=1S/C31H29Cl2F2NO6/c1-29(40,30(35)11-13-42-14-12-30)20-15-23-27(24(34)16-20)31(41-2,19-5-9-22(33)10-6-19)36(28(23)39)25(17-26(37)38)18-3-7-21(32)8-4-18/h3-10,15-16,25,40H,11-14,17H2,1-2H3,(H,37,38)/t25-,29?,31+/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid has a molecular weight of 620.48 g/mol, XLogP of 6.38, 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-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 135281416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).