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

C29H29BrClNO4 — CID 135281565

IUPAC2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H29BrClNO4/c1-27(2,35)21-7-12-25-24(15-21)26(34)32(16-19-3-8-22(30)9-4-19)29(25,20-5-10-23(31)11-6-20)36-18-28(17-33)13-14-28/h3-12,15,33,35H,13-14,16-18H2,1-2H3
InChIKeyNBWWKAHVRIMUKH-UHFFFAOYSA-N
MW570.91 g/mol
LogP5.98
Rot. Bonds8

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

2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 135281565) has the molecular formula C29H29BrClNO4 and a molecular weight of 570.91 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
PubChem CID135281565
Molecular FormulaC29H29BrClNO4
Molecular Weight570.91 g/mol
Exact Mass569.10
IUPAC Name2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H29BrClNO4/c1-27(2,35)21-7-12-25-24(15-21)26(34)32(16-19-3-8-22(30)9-4-19)29(25,20-5-10-23(31)11-6-20)36-18-28(17-33)13-14-28/h3-12,15,33,35H,13-14,16-18H2,1-2H3
InChIKeyNBWWKAHVRIMUKH-UHFFFAOYSA-N
XLogP5.98
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 56672033
6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one
CID 135281524
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
(3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one
CID 154587065
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-hydroxypropan-2-yl)-3-[(3-methyloxetan-3-yl)methoxy]isoindol-1-one
CID 135282077
(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)-2-[[4-chloro-2-[(R)-methylsulfinyl]phenyl]methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 154732974
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 169490046
(3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145282973

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (CID 135281565) is 2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The InChIKey is NBWWKAHVRIMUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClNO4/c1-27(2,35)21-7-12-25-24(15-21)26(34)32(16-19-3-8-22(30)9-4-19)29(25,20-5-10-23(31)11-6-20)36-18-28(17-33)13-14-28/h3-12,15,33,35H,13-14,16-18H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 570.91 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 135281565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).