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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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).