3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one

C30H27Cl2NO4 — CID 172812000

IUPAC3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one
SMILESC=C(C)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccc(Cl)cc1)C2(OC1CC(=O)CC1O)c1ccc(Cl)cc1
InChIInChI=1S/C30H27Cl2NO4/c1-17(2)20-6-13-26-25(14-20)29(36)33(18(3)19-4-9-22(31)10-5-19)30(26,21-7-11-23(32)12-8-21)37-28-16-24(34)15-27(28)35/h4-14,18,27-28,35H,1,15-16H2,2-3H3/t18-,27?,28?,30?/m0/s1
InChIKeySHMWICIRKWDUII-OBXMBFAXSA-N
MW536.46 g/mol
LogP6.55
Rot. Bonds6

About 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one

3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one (PubChem CID 172812000) has the molecular formula C30H27Cl2NO4 and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one
PubChem CID172812000
Molecular FormulaC30H27Cl2NO4
Molecular Weight536.46 g/mol
Exact Mass535.13
IUPAC Name3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one
SMILESC=C(C)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccc(Cl)cc1)C2(OC1CC(=O)CC1O)c1ccc(Cl)cc1
InChIInChI=1S/C30H27Cl2NO4/c1-17(2)20-6-13-26-25(14-20)29(36)33(18(3)19-4-9-22(31)10-5-19)30(26,21-7-11-23(32)12-8-21)37-28-16-24(34)15-27(28)35/h4-14,18,27-28,35H,1,15-16H2,2-3H3/t18-,27?,28?,30?/m0/s1
InChIKeySHMWICIRKWDUII-OBXMBFAXSA-N
XLogP6.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one
CID 158631003
3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol
CID 145283267
3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one
CID 58433814
3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-methylisoindol-1-one
CID 134463057
(2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid
CID 142440951
3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6-prop-1-en-2-yl-3H-isoindol-1-one
CID 175831742
(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 21060019
(2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid
CID 155034691
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane
CID 145282983
6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 135281703
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
2-methyl-7-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 171522935

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one (CID 172812000) is 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one is C=C(C)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccc(Cl)cc1)C2(OC1CC(=O)CC1O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one?
The InChIKey is SHMWICIRKWDUII-OBXMBFAXSA-N. The full InChI is InChI=1S/C30H27Cl2NO4/c1-17(2)20-6-13-26-25(14-20)29(36)33(18(3)19-4-9-22(31)10-5-19)30(26,21-7-11-23(32)12-8-21)37-28-16-24(34)15-27(28)35/h4-14,18,27-28,35H,1,15-16H2,2-3H3/t18-,27?,28?,30?/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one?
3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one has a molecular weight of 536.46 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one is sourced from PubChem (CID 172812000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).