4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile

C27H22Cl2N2O3 — CID 56661671

IUPAC4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H22Cl2N2O3/c28-21-10-8-20(9-11-21)27(34-17-26(16-32)12-13-26)24-22(2-1-3-23(24)29)25(33)31(27)15-19-6-4-18(14-30)5-7-19/h1-11,32H,12-13,15-17H2
InChIKeyGAFHSCHWWVXONU-UHFFFAOYSA-N
MW493.39 g/mol
LogP5.51
Rot. Bonds7

About 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile

4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile (PubChem CID 56661671) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile
PubChem CID56661671
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Name4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H22Cl2N2O3/c28-21-10-8-20(9-11-21)27(34-17-26(16-32)12-13-26)24-22(2-1-3-23(24)29)25(33)31(27)15-19-6-4-18(14-30)5-7-19/h1-11,32H,12-13,15-17H2
InChIKeyGAFHSCHWWVXONU-UHFFFAOYSA-N
XLogP5.51
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
CID 135281739
(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 86763270
US8618158, Ncl-00013774
CID 44595746
(+/-)-(S)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one
CID 51350512
US8618158, Ncl-00010493
CID 56672033
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
(3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 164612546
1-[[1-(4-Chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 164620934

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile (CID 56661671) is 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile?
The InChIKey is GAFHSCHWWVXONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c28-21-10-8-20(9-11-21)27(34-17-26(16-32)12-13-26)24-22(2-1-3-23(24)29)25(33)31(27)15-19-6-4-18(14-30)5-7-19/h1-11,32H,12-13,15-17H2.
What are the key properties of 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile?
4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile has a molecular weight of 493.39 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 56661671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).