(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

C29H28Cl2FNO4 — CID 135281669

IUPAC(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H28Cl2FNO4/c1-27(2,36)20-13-23-25(24(32)14-20)29(19-5-9-22(31)10-6-19,37-17-28(16-34)11-12-28)33(26(23)35)15-18-3-7-21(30)8-4-18/h3-10,13-14,34,36H,11-12,15-17H2,1-2H3/t29-/m1/s1
InChIKeyQUBUREFIXVDKEB-GDLZYMKVSA-N
MW544.45 g/mol
LogP6.01
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 135281669) has the molecular formula C29H28Cl2FNO4 and a molecular weight of 544.45 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
PubChem CID135281669
Molecular FormulaC29H28Cl2FNO4
Molecular Weight544.45 g/mol
Exact Mass543.14
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H28Cl2FNO4/c1-27(2,36)20-13-23-25(24(32)14-20)29(19-5-9-22(31)10-6-19,37-17-28(16-34)11-12-28)33(26(23)35)15-18-3-7-21(30)8-4-18/h3-10,13-14,34,36H,11-12,15-17H2,1-2H3/t29-/m1/s1
InChIKeyQUBUREFIXVDKEB-GDLZYMKVSA-N
XLogP6.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765567
(+/-)-(S)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one
CID 51350512
US8618158, Ncl-00010492
CID 56661671
US10544132, Example 16
CID 135281465
US10544132, Example 1
CID 135281635
(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
US11236047, Example 83
CID 135281613

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (CID 135281669) is (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The InChIKey is QUBUREFIXVDKEB-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28Cl2FNO4/c1-27(2,36)20-13-23-25(24(32)14-20)29(19-5-9-22(31)10-6-19,37-17-28(16-34)11-12-28)33(26(23)35)15-18-3-7-21(30)8-4-18/h3-10,13-14,34,36H,11-12,15-17H2,1-2H3/t29-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 544.45 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 135281669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).