[4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C18H13F4NO3 — CID 46696034

IUPAC[4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESO=C1CC(C(=O)OCc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2N1
InChIInChI=1S/C18H13F4NO3/c19-12-5-6-13-14(8-16(24)23-15(13)7-12)17(25)26-9-10-1-3-11(4-2-10)18(20,21)22/h1-7,14H,8-9H2,(H,23,24)
InChIKeyMSJSKKIDRKOSKD-UHFFFAOYSA-N
MW367.30 g/mol
LogP4.01
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

[4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 46696034) has the molecular formula C18H13F4NO3 and a molecular weight of 367.30 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID46696034
Molecular FormulaC18H13F4NO3
Molecular Weight367.30 g/mol
Exact Mass367.08
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESO=C1CC(C(=O)OCc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2N1
InChIInChI=1S/C18H13F4NO3/c19-12-5-6-13-14(8-16(24)23-15(13)7-12)17(25)26-9-10-1-3-11(4-2-10)18(20,21)22/h1-7,14H,8-9H2,(H,23,24)
InChIKeyMSJSKKIDRKOSKD-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 46696034) is [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is O=C1CC(C(=O)OCc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2N1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is MSJSKKIDRKOSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO3/c19-12-5-6-13-14(8-16(24)23-15(13)7-12)17(25)26-9-10-1-3-11(4-2-10)18(20,21)22/h1-7,14H,8-9H2,(H,23,24).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
[4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 367.30 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 46696034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).