1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile

C26H19BrCl2N2O2 — CID 135281517

IUPAC1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(COC2(c3ccc(Cl)cc3)c3ccc(Br)cc3C(=O)N2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H19BrCl2N2O2/c27-19-5-10-23-22(13-19)24(32)31(14-17-1-6-20(28)7-2-17)26(23,18-3-8-21(29)9-4-18)33-16-25(15-30)11-12-25/h1-10,13H,11-12,14,16H2
InChIKeyRBDABFKKMMTPGH-UHFFFAOYSA-N
MW542.26 g/mol
LogP6.93
Rot. Bonds6

About 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile

1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 135281517) has the molecular formula C26H19BrCl2N2O2 and a molecular weight of 542.26 g/mol. Its IUPAC name is 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
PubChem CID135281517
Molecular FormulaC26H19BrCl2N2O2
Molecular Weight542.26 g/mol
Exact Mass540.00
IUPAC Name1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(COC2(c3ccc(Cl)cc3)c3ccc(Br)cc3C(=O)N2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H19BrCl2N2O2/c27-19-5-10-23-22(13-19)24(32)31(14-17-1-6-20(28)7-2-17)26(23,18-3-8-21(29)9-4-18)33-16-25(15-30)11-12-25/h1-10,13H,11-12,14,16H2
InChIKeyRBDABFKKMMTPGH-UHFFFAOYSA-N
XLogP6.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.26
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 135281703
6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one
CID 135281524
2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 135281565
4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 135281608
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one
CID 158631003
2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 56672033
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847
6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one
CID 140963824
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one
CID 172808893
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane
CID 145282983
6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one
CID 140963883
2-[(4-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51351393

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 135281517) is 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile is N#CC1(COC2(c3ccc(Cl)cc3)c3ccc(Br)cc3C(=O)N2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile?
The InChIKey is RBDABFKKMMTPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrCl2N2O2/c27-19-5-10-23-22(13-19)24(32)31(14-17-1-6-20(28)7-2-17)26(23,18-3-8-21(29)9-4-18)33-16-25(15-30)11-12-25/h1-10,13H,11-12,14,16H2.
What are the key properties of 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile?
1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 542.26 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 135281517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).