3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C19H19NO3 — CID 4179676

IUPAC3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C19H19NO3/c1-3-12-8-10-13(11-9-12)17-16(19(22)23)14-6-4-5-7-15(14)18(21)20(17)2/h4-11,16-17H,3H2,1-2H3,(H,22,23)
InChIKeyCGPDJZRBACABMA-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.24
Rot. Bonds3

About 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 4179676) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID4179676
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C19H19NO3/c1-3-12-8-10-13(11-9-12)17-16(19(22)23)14-6-4-5-7-15(14)18(21)20(17)2/h4-11,16-17H,3H2,1-2H3,(H,22,23)
InChIKeyCGPDJZRBACABMA-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 4179676) is 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is CGPDJZRBACABMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-12-8-10-13(11-9-12)17-16(19(22)23)14-6-4-5-7-15(14)18(21)20(17)2/h4-11,16-17H,3H2,1-2H3,(H,22,23).
What are the key properties of 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 4179676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).