ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate

C20H16F3NO3 — CID 166439719

IUPACethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3/c1-2-27-19(26)17-11-18(25)15-5-3-4-6-16(15)24(17)12-13-7-9-14(10-8-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyXPSBLMIUCIPNGR-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.25
Rot. Bonds4

About ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate

ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate (PubChem CID 166439719) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate
PubChem CID166439719
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Nameethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3/c1-2-27-19(26)17-11-18(25)15-5-3-4-6-16(15)24(17)12-13-7-9-14(10-8-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyXPSBLMIUCIPNGR-UHFFFAOYSA-N
XLogP4.25
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-Hydroxyquinoline-2-carboxylate
CID 821167
Methyl 7-fluoro-3-(morpholin-4-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846164
Methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846211
3-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1H-quinolin-4-one
CID 67617220
(2-Methyl-4-oxo-4H-quinolin-1-yl)-acetic acid ethyl ester
CID 950806
Ethyl 7-fluoro-1-(4-methylbenzyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylate
CID 1476760
Ethyl 4-oxo-1,4-dihydroquinoline-2-carboxylate
CID 282844
Ethyl 6-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate
CID 22425219
3-(Benzoylamino-methyl)-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester
CID 71208489
ethyl (2,8-dimethyl-4-oxoquinolin-1(4H)-yl)acetate
CID 892728
4-Oxo-4-phenyl-2-(3-trifluoromethyl-phenylamino)-but-2-enoic acid methyl ester
CID 6051800
Methyl 6-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate
CID 11390401

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate?
The IUPAC name of ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate (CID 166439719) is ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate is CCOC(=O)c1cc(=O)c2ccccc2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate?
The InChIKey is XPSBLMIUCIPNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-2-27-19(26)17-11-18(25)15-5-3-4-6-16(15)24(17)12-13-7-9-14(10-8-13)20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate?
ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate is sourced from PubChem (CID 166439719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).