ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate

C20H19NO3 — CID 5067419

IUPACethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate
SMILESCCOC(=O)c1cc(=O)n(Cc2ccccc2C)c2ccccc12
InChIInChI=1S/C20H19NO3/c1-3-24-20(23)17-12-19(22)21(18-11-7-6-10-16(17)18)13-15-9-5-4-8-14(15)2/h4-12H,3,13H2,1-2H3
InChIKeyBCQDNIAGKQTITA-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.53
Rot. Bonds4

About ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate

ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate (PubChem CID 5067419) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate
PubChem CID5067419
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nameethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate
SMILESCCOC(=O)c1cc(=O)n(Cc2ccccc2C)c2ccccc12
InChIInChI=1S/C20H19NO3/c1-3-24-20(23)17-12-19(22)21(18-11-7-6-10-16(17)18)13-15-9-5-4-8-14(15)2/h4-12H,3,13H2,1-2H3
InChIKeyBCQDNIAGKQTITA-UHFFFAOYSA-N
XLogP3.53
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate?
The IUPAC name of ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate (CID 5067419) is ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate is CCOC(=O)c1cc(=O)n(Cc2ccccc2C)c2ccccc12.
What is the InChIKey of ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate?
The InChIKey is BCQDNIAGKQTITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-24-20(23)17-12-19(22)21(18-11-7-6-10-16(17)18)13-15-9-5-4-8-14(15)2/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate?
ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate is sourced from PubChem (CID 5067419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).