ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C19H17NO3 — CID 11289776

IUPACethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C19H17NO3/c1-3-23-19(22)17-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18(21)20(17)2/h4-12H,3H2,1-2H3
InChIKeyRGOFLTJWKIUVCF-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.38
Rot. Bonds3

About ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 11289776) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID11289776
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Nameethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C19H17NO3/c1-3-23-19(22)17-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18(21)20(17)2/h4-12H,3H2,1-2H3
InChIKeyRGOFLTJWKIUVCF-UHFFFAOYSA-N
XLogP3.38
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 11289776) is ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C.
What is the InChIKey of ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is RGOFLTJWKIUVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-23-19(22)17-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18(21)20(17)2/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 11289776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).