2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid

C32H32Cl2FNO6 — CID 135281582

IUPAC2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1CC(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C32H32Cl2FNO6/c1-3-31(40,21-10-12-42-13-11-21)23-16-26-29(27(35)17-23)32(41-2,22-5-8-24(33)9-6-22)36(30(26)39)18-19-4-7-25(34)14-20(19)15-28(37)38/h4-9,14,16-17,21,40H,3,10-13,15,18H2,1-2H3,(H,37,38)/t31-,32+/m0/s1
InChIKeyKSQHEVCOEVTEOI-AJQTZOPKSA-N
MW616.51 g/mol
LogP6.29
Rot. Bonds9

About 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid

2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid (PubChem CID 135281582) has the molecular formula C32H32Cl2FNO6 and a molecular weight of 616.51 g/mol. Its IUPAC name is 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid
PubChem CID135281582
Molecular FormulaC32H32Cl2FNO6
Molecular Weight616.51 g/mol
Exact Mass615.16
IUPAC Name2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1CC(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C32H32Cl2FNO6/c1-3-31(40,21-10-12-42-13-11-21)23-16-26-29(27(35)17-23)32(41-2,22-5-8-24(33)9-6-22)36(30(26)39)18-19-4-7-25(34)14-20(19)15-28(37)38/h4-9,14,16-17,21,40H,3,10-13,15,18H2,1-2H3,(H,37,38)/t31-,32+/m0/s1
InChIKeyKSQHEVCOEVTEOI-AJQTZOPKSA-N
XLogP6.29
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.51
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid with MolForge

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 170204220
(2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoic acid;2-trimethylsilylethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 158652618
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
CID 145283200
prop-2-enyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 135281751
2-(4-chlorobenzoyl)-3-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid;ethyl (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]propanoate;ethyl (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoate
CID 161160384
1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 154732994
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
2-trimethylsilylethyl (2S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 156666601
2-(trimethyl-λ4-sulfanyl)ethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 170152204
2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid
CID 135282788
3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one
CID 142440922
N-[[(1R)-1-(4-chlorophenyl)-2-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
CID 152599876

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid (CID 135281582) is 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid is CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1CC(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid?
The InChIKey is KSQHEVCOEVTEOI-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H32Cl2FNO6/c1-3-31(40,21-10-12-42-13-11-21)23-16-26-29(27(35)17-23)32(41-2,22-5-8-24(33)9-6-22)36(30(26)39)18-19-4-7-25(34)14-20(19)15-28(37)38/h4-9,14,16-17,21,40H,3,10-13,15,18H2,1-2H3,(H,37,38)/t31-,32+/m0/s1.
What are the key properties of 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid?
2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid has a molecular weight of 616.51 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 135281582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).