2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one

C19H21NO2 — CID 57205692

IUPAC2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one
SMILESCCN1Cc2ccccc2C(CCO)(c2ccccc2)C1=O
InChIInChI=1S/C19H21NO2/c1-2-20-14-15-8-6-7-11-17(15)19(12-13-21,18(20)22)16-9-4-3-5-10-16/h3-11,21H,2,12-14H2,1H3
InChIKeyGRUIZGWVNFUDRS-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.72
Rot. Bonds4

About 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one

2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one (PubChem CID 57205692) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one.

Molecular Properties

Compound Name2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one
PubChem CID57205692
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one
SMILESCCN1Cc2ccccc2C(CCO)(c2ccccc2)C1=O
InChIInChI=1S/C19H21NO2/c1-2-20-14-15-8-6-7-11-17(15)19(12-13-21,18(20)22)16-9-4-3-5-10-16/h3-11,21H,2,12-14H2,1H3
InChIKeyGRUIZGWVNFUDRS-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(2-aminoethyl)-1-(dimethylamino)-3-phenylindol-2-one
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2-(9-azatricyclo[7.2.2.02,7]trideca-2,4,6-trien-1-yl)ethanol
CID 105471532
2-[1-[1-(2-hydroxyethyl)-3,4-dihydro-2H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-yl]ethanol
CID 102025626
1,3-diethyl-4H-quinazolin-2-one
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(3S)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
CID 97356398
(3R)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
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CID 139786250

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one?
The IUPAC name of 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one (CID 57205692) is 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one.
What is the SMILES notation for 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one?
The canonical SMILES for 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one is CCN1Cc2ccccc2C(CCO)(c2ccccc2)C1=O.
What is the InChIKey of 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one?
The InChIKey is GRUIZGWVNFUDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-20-14-15-8-6-7-11-17(15)19(12-13-21,18(20)22)16-9-4-3-5-10-16/h3-11,21H,2,12-14H2,1H3.
What are the key properties of 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one?
2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one has a molecular weight of 295.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-hydroxyethyl)-4-phenyl-1H-isoquinolin-3-one is sourced from PubChem (CID 57205692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).