2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one

C26H24ClNO3 — CID 11502965

IUPAC2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one
SMILESO=C1c2ccccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C26H24ClNO3/c27-20-12-10-19(11-13-20)26(31-22-15-14-21(29)16-22)24-9-5-4-8-23(24)25(30)28(26)17-18-6-2-1-3-7-18/h1-13,21-22,29H,14-17H2
InChIKeyBCVUSPMNVJOVNH-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.13
Rot. Bonds5

About 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one

2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one (PubChem CID 11502965) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one
PubChem CID11502965
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one
SMILESO=C1c2ccccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C26H24ClNO3/c27-20-12-10-19(11-13-20)26(31-22-15-14-21(29)16-22)24-9-5-4-8-23(24)25(30)28(26)17-18-6-2-1-3-7-18/h1-13,21-22,29H,14-17H2
InChIKeyBCVUSPMNVJOVNH-UHFFFAOYSA-N
XLogP5.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
CID 135281739
2-[2-(4-chlorophenyl)ethyl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 5002944
3-(4-Chlorophenyl)-3-(3-hydroxycyclopentyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 11591070
(+/-)-(S)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one
CID 51350512
(+/-)-3-(4-Chlorophenyl)-3-((cis)-3-hydroxycyclopentyloxy)-2-(4-nitrobenzyl)isoindolin-1-one
CID 53318519
US8618158, Ncl-00010492
CID 56661671
US8618158, Ncl-00010493
CID 56672033
US10544132, Example 16
CID 135281465
US10544132, Example 1
CID 135281635
US10544132, Example 2
CID 135281669
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765584
3-(4-Chlorophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 25227848

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one?
The IUPAC name of 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one (CID 11502965) is 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one?
The canonical SMILES for 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one is O=C1c2ccccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one?
The InChIKey is BCVUSPMNVJOVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO3/c27-20-12-10-19(11-13-20)26(31-22-15-14-21(29)16-22)24-9-5-4-8-23(24)25(30)28(26)17-18-6-2-1-3-7-18/h1-13,21-22,29H,14-17H2.
What are the key properties of 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one?
2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one has a molecular weight of 433.94 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentyl)oxyisoindol-1-one is sourced from PubChem (CID 11502965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).