4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid

C19H17NO3 — CID 22403262

IUPAC4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid
SMILESCCc1ccccc1-c1c(C(=O)O)n(C)c(=O)c2ccccc12
InChIInChI=1S/C19H17NO3/c1-3-12-8-4-5-9-13(12)16-14-10-6-7-11-15(14)18(21)20(2)17(16)19(22)23/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyOKEXRHFMGAJMDW-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.47
Rot. Bonds3

About 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid

4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 22403262) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid
PubChem CID22403262
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid
SMILESCCc1ccccc1-c1c(C(=O)O)n(C)c(=O)c2ccccc12
InChIInChI=1S/C19H17NO3/c1-3-12-8-4-5-9-13(12)16-14-10-6-7-11-15(14)18(21)20(2)17(16)19(22)23/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyOKEXRHFMGAJMDW-UHFFFAOYSA-N
XLogP3.47
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Oxo-1,2-dihydroisoquinoline-3-carboxylic acid
CID 280001
3-Isoquinolinecarboxylic acid, 1,2-dihydro-2-methyl-1-oxo-
CID 2446736
2-Methyl-1-oxo-4-o-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid benzyl-methyl-amide
CID 10453364
6-Bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060985
2-benzyl-6-methyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 44451882
2-benzyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 44451905
2-benzyl-6-butyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 44451850
(Z)-2-Benzamido-3-phenylacrylic acid
CID 1551283
(2E)-2-(Benzoylamino)-3-phenyl-2-propenoic acid
CID 818085
3-Isoquinolinecarboxylic acid, 1,2-dihydro-2-(2-(dimethylamino)ethyl)-1-oxo-4-phenyl-
CID 3086853
2-(1-Oxo-1,2-dihydroisoquinolin-2-yl)acetic acid
CID 641185
(2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid
CID 5459690

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid (CID 22403262) is 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid is CCc1ccccc1-c1c(C(=O)O)n(C)c(=O)c2ccccc12.
What is the InChIKey of 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is OKEXRHFMGAJMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-12-8-4-5-9-13(12)16-14-10-6-7-11-15(14)18(21)20(2)17(16)19(22)23/h4-11H,3H2,1-2H3,(H,22,23).
What are the key properties of 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid?
4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22403262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).