ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate

C16H16F3NO3 — CID 53418149

IUPACethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCCn1cc(C(=O)OCC)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H16F3NO3/c1-3-7-20-9-12(15(22)23-4-2)14(21)11-6-5-10(8-13(11)20)16(17,18)19/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyPTXXDTRPAMLQCV-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.61
Rot. Bonds4

About ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 53418149) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID53418149
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Nameethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCCn1cc(C(=O)OCC)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H16F3NO3/c1-3-7-20-9-12(15(22)23-4-2)14(21)11-6-5-10(8-13(11)20)16(17,18)19/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyPTXXDTRPAMLQCV-UHFFFAOYSA-N
XLogP3.61
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418155
1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 142567534
ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate
CID 22749507
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate
CID 10088750
ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate
CID 139224733
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53415822
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127
ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418743
ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate
CID 22626917

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate (CID 53418149) is ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate is CCCn1cc(C(=O)OCC)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is PTXXDTRPAMLQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-3-7-20-9-12(15(22)23-4-2)14(21)11-6-5-10(8-13(11)20)16(17,18)19/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 3.61, 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-propyl-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 53418149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).