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

C28H25BrClNO4 — CID 135281703

IUPAC6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
SMILESCC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H25BrClNO4/c1-18(33)20-4-11-25-24(14-20)26(34)31(15-19-2-7-22(29)8-3-19)28(25,21-5-9-23(30)10-6-21)35-17-27(16-32)12-13-27/h2-11,14,32H,12-13,15-17H2,1H3
InChIKeyMTZUGLRSONHZCC-UHFFFAOYSA-N
MW554.87 g/mol
LogP5.95
Rot. Bonds8

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

6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (PubChem CID 135281703) has the molecular formula C28H25BrClNO4 and a molecular weight of 554.87 g/mol. Its IUPAC name is 6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.

Molecular Properties

Compound Name6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
PubChem CID135281703
Molecular FormulaC28H25BrClNO4
Molecular Weight554.87 g/mol
Exact Mass553.07
IUPAC Name6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
SMILESCC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H25BrClNO4/c1-18(33)20-4-11-25-24(14-20)26(34)31(15-19-2-7-22(29)8-3-19)28(25,21-5-9-23(30)10-6-21)35-17-27(16-32)12-13-27/h2-11,14,32H,12-13,15-17H2,1H3
InChIKeyMTZUGLRSONHZCC-UHFFFAOYSA-N
XLogP5.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(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
1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 135281517
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847
6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one
CID 135281524
6-[[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282594
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
4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one
CID 143917408
6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one
CID 135282562
(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
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane
CID 145282983

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The IUPAC name of 6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (CID 135281703) is 6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.
What is the SMILES notation for 6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The canonical SMILES for 6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is CC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The InChIKey is MTZUGLRSONHZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrClNO4/c1-18(33)20-4-11-25-24(14-20)26(34)31(15-19-2-7-22(29)8-3-19)28(25,21-5-9-23(30)10-6-21)35-17-27(16-32)12-13-27/h2-11,14,32H,12-13,15-17H2,1H3.
What are the key properties of 6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one has a molecular weight of 554.87 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is sourced from PubChem (CID 135281703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).