2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one

C26H22BrCl2NO3 — CID 56672033

IUPAC2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
SMILESO=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1
InChIInChI=1S/C26H22BrCl2NO3/c27-19-8-4-17(5-9-19)14-30-24(32)21-2-1-3-22(29)23(21)26(30,18-6-10-20(28)11-7-18)33-16-25(15-31)12-13-25/h1-11,31H,12-16H2
InChIKeyBJQRSMFEPBJDIK-UHFFFAOYSA-N
MW547.28 g/mol
LogP6.40
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one

2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (PubChem CID 56672033) has the molecular formula C26H22BrCl2NO3 and a molecular weight of 547.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
PubChem CID56672033
Molecular FormulaC26H22BrCl2NO3
Molecular Weight547.28 g/mol
Exact Mass545.02
IUPAC Name2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
SMILESO=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1
InChIInChI=1S/C26H22BrCl2NO3/c27-19-8-4-17(5-9-19)14-30-24(32)21-2-1-3-22(29)23(21)26(30,18-6-10-20(28)11-7-18)33-16-25(15-31)12-13-25/h1-11,31H,12-16H2
InChIKeyBJQRSMFEPBJDIK-UHFFFAOYSA-N
XLogP6.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.28
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one with MolForge

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Related Compounds

4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one
CID 143917408
6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 135281703
2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 135281565
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847
1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 135281517
(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]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51351393
4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 154733001
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[(2R)-2-hydroxy-1-methoxypropan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 154732976
(3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 137405340
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
CID 137498019
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1R)-1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 156800865

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (CID 56672033) is 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is O=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The InChIKey is BJQRSMFEPBJDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2NO3/c27-19-8-4-17(5-9-19)14-30-24(32)21-2-1-3-22(29)23(21)26(30,18-6-10-20(28)11-7-18)33-16-25(15-31)12-13-25/h1-11,31H,12-16H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one has a molecular weight of 547.28 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is sourced from PubChem (CID 56672033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).