2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one

C17H17NO2 — CID 143155464

IUPAC2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
SMILESCCc1ccc(CN2C(=O)c3ccccc3C2O)cc1
InChIInChI=1S/C17H17NO2/c1-2-12-7-9-13(10-8-12)11-18-16(19)14-5-3-4-6-15(14)17(18)20/h3-10,16,19H,2,11H2,1H3
InChIKeyOGCBKIRSGUVRGA-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.90
Rot. Bonds3

About 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one

2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 143155464) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID143155464
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
SMILESCCc1ccc(CN2C(=O)c3ccccc3C2O)cc1
InChIInChI=1S/C17H17NO2/c1-2-12-7-9-13(10-8-12)11-18-16(19)14-5-3-4-6-15(14)17(18)20/h3-10,16,19H,2,11H2,1H3
InChIKeyOGCBKIRSGUVRGA-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
2,3-dihydro-3-hydroxy-2-phenyl-1H-isoindol-1-one
CID 86670
3-Hydroxy-2-(2-methylphenyl)isoindolin-1-one
CID 20854937
4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
2-Cyclopropyl-3-hydroxy-3-phenyl-1-isoindolinone
CID 2971914
2-benzyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
CID 3240743
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
3-(4-ethylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766036
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
3-Benzyl-3-hydroxy-2-(3-morpholin-4-ylpropyl)isoindolin-1-one
CID 623769

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one (CID 143155464) is 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one is CCc1ccc(CN2C(=O)c3ccccc3C2O)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is OGCBKIRSGUVRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-12-7-9-13(10-8-12)11-18-16(19)14-5-3-4-6-15(14)17(18)20/h3-10,16,19H,2,11H2,1H3.
What are the key properties of 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one?
2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 267.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 143155464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).