3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one

C18H15NO4 — CID 135530979

IUPAC3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one
SMILESCCOc1ccc(C(=O)c2[nH]c(=O)c3ccccc3c2O)cc1
InChIInChI=1S/C18H15NO4/c1-2-23-12-9-7-11(8-10-12)16(20)15-17(21)13-5-3-4-6-14(13)18(22)19-15/h3-10,21H,2H2,1H3,(H,19,22)
InChIKeyZQHRRILKPPRORG-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.86
Rot. Bonds4

About 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one

3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one (PubChem CID 135530979) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one
PubChem CID135530979
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one
SMILESCCOc1ccc(C(=O)c2[nH]c(=O)c3ccccc3c2O)cc1
InChIInChI=1S/C18H15NO4/c1-2-23-12-9-7-11(8-10-12)16(20)15-17(21)13-5-3-4-6-14(13)18(22)19-15/h3-10,21H,2H2,1H3,(H,19,22)
InChIKeyZQHRRILKPPRORG-UHFFFAOYSA-N
XLogP2.86
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide
CID 54723895
3-(4-ethoxybenzoyl)-2-hydroxybenzoic acid
CID 150759629
(4-ethoxyphenyl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 28880617
3-(4-ethoxybenzoyl)-2-phenylchromen-4-one
CID 134910996
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 42900397
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
(4-ethoxyphenyl)-(2-propoxyphenyl)methanone
CID 115800643
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831944
N-(4-ethoxyphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methylamino]benzamide
CID 135893399
benzamide;1,4-diethoxybenzene
CID 162120306
4-ethoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 3311158

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one (CID 135530979) is 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one is CCOc1ccc(C(=O)c2[nH]c(=O)c3ccccc3c2O)cc1.
What is the InChIKey of 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one?
The InChIKey is ZQHRRILKPPRORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-2-23-12-9-7-11(8-10-12)16(20)15-17(21)13-5-3-4-6-14(13)18(22)19-15/h3-10,21H,2H2,1H3,(H,19,22).
What are the key properties of 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one?
3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one has a molecular weight of 309.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135530979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).