ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate

C20H18FNO3 — CID 1476760

IUPACethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C)cc2)c2cc(F)ccc2c1=O
InChIInChI=1S/C20H18FNO3/c1-3-25-20(24)17-12-22(11-14-6-4-13(2)5-7-14)18-10-15(21)8-9-16(18)19(17)23/h4-10,12H,3,11H2,1-2H3
InChIKeyLSCTVEQXPSJDFD-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.67
Rot. Bonds4

About ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate

ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 1476760) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate
PubChem CID1476760
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Nameethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C)cc2)c2cc(F)ccc2c1=O
InChIInChI=1S/C20H18FNO3/c1-3-25-20(24)17-12-22(11-14-6-4-13(2)5-7-14)18-10-15(21)8-9-16(18)19(17)23/h4-10,12H,3,11H2,1-2H3
InChIKeyLSCTVEQXPSJDFD-UHFFFAOYSA-N
XLogP3.67
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate (CID 1476760) is ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(C)cc2)c2cc(F)ccc2c1=O.
What is the InChIKey of ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is LSCTVEQXPSJDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-3-25-20(24)17-12-22(11-14-6-4-13(2)5-7-14)18-10-15(21)8-9-16(18)19(17)23/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 1476760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).