ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate

C19H16ClNO3 — CID 68721102

IUPACethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1c2cc(=O)ccc-2cn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H16ClNO3/c1-3-24-19(23)18-12(2)21(15-7-5-14(20)6-8-15)11-13-4-9-16(22)10-17(13)18/h4-11H,3H2,1-2H3
InChIKeyLCAUVZOQAMXEAC-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.08
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate

ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate (PubChem CID 68721102) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate
PubChem CID68721102
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1c2cc(=O)ccc-2cn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H16ClNO3/c1-3-24-19(23)18-12(2)21(15-7-5-14(20)6-8-15)11-13-4-9-16(22)10-17(13)18/h4-11H,3H2,1-2H3
InChIKeyLCAUVZOQAMXEAC-UHFFFAOYSA-N
XLogP4.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate (CID 68721102) is ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate is CCOC(=O)c1c2cc(=O)ccc-2cn(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate?
The InChIKey is LCAUVZOQAMXEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-3-24-19(23)18-12(2)21(15-7-5-14(20)6-8-15)11-13-4-9-16(22)10-17(13)18/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate?
ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate has a molecular weight of 341.79 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-3-methyl-6-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 68721102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).