6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one

C26H23Br2Cl2NO3 — CID 135281524

IUPAC6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one
SMILESCC(CO)(CBr)COC1(c2ccc(Cl)cc2)c2ccc(Br)cc2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H23Br2Cl2NO3/c1-25(14-27,15-32)16-34-26(18-4-9-21(30)10-5-18)23-11-6-19(28)12-22(23)24(33)31(26)13-17-2-7-20(29)8-3-17/h2-12,32H,13-16H2,1H3
InChIKeyNTDBVLPCECHGNO-UHFFFAOYSA-N
MW628.19 g/mol
LogP7.02
Rot. Bonds8

About 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one

6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one (PubChem CID 135281524) has the molecular formula C26H23Br2Cl2NO3 and a molecular weight of 628.19 g/mol. Its IUPAC name is 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one
PubChem CID135281524
Molecular FormulaC26H23Br2Cl2NO3
Molecular Weight628.19 g/mol
Exact Mass624.94
IUPAC Name6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one
SMILESCC(CO)(CBr)COC1(c2ccc(Cl)cc2)c2ccc(Br)cc2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H23Br2Cl2NO3/c1-25(14-27,15-32)16-34-26(18-4-9-21(30)10-5-18)23-11-6-19(28)12-22(23)24(33)31(26)13-17-2-7-20(29)8-3-17/h2-12,32H,13-16H2,1H3
InChIKeyNTDBVLPCECHGNO-UHFFFAOYSA-N
XLogP7.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.19
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 135281565
1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 135281517
6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 135281703
3-(4-chlorophenyl)-3-(3-hydroxy-2,2-dimethylpropoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595605
4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 135281608
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
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one
CID 158631003
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
2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 56672033
(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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one?
The IUPAC name of 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one (CID 135281524) is 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one?
The canonical SMILES for 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one is CC(CO)(CBr)COC1(c2ccc(Cl)cc2)c2ccc(Br)cc2C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one?
The InChIKey is NTDBVLPCECHGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Br2Cl2NO3/c1-25(14-27,15-32)16-34-26(18-4-9-21(30)10-5-18)23-11-6-19(28)12-22(23)24(33)31(26)13-17-2-7-20(29)8-3-17/h2-12,32H,13-16H2,1H3.
What are the key properties of 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one?
6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one has a molecular weight of 628.19 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 135281524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).