ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate

C15H14F3NO3 — CID 167360941

IUPACethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)c2cc(F)c(F)c(F)c2c1=O
InChIInChI=1S/C15H14F3NO3/c1-4-22-15(21)8-6-19(7(2)3)10-5-9(16)12(17)13(18)11(10)14(8)20/h5-7H,4H2,1-3H3
InChIKeyNXRAHARQXNQZBR-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.18
Rot. Bonds3

About ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate

ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate (PubChem CID 167360941) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
PubChem CID167360941
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Nameethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)c2cc(F)c(F)c(F)c2c1=O
InChIInChI=1S/C15H14F3NO3/c1-4-22-15(21)8-6-19(7(2)3)10-5-9(16)12(17)13(18)11(10)14(8)20/h5-7H,4H2,1-3H3
InChIKeyNXRAHARQXNQZBR-UHFFFAOYSA-N
XLogP3.18
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 167361002
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651281
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 134879802
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate (CID 167360941) is ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate is CCOC(=O)c1cn(C(C)C)c2cc(F)c(F)c(F)c2c1=O.
What is the InChIKey of ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate?
The InChIKey is NXRAHARQXNQZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-4-22-15(21)8-6-19(7(2)3)10-5-9(16)12(17)13(18)11(10)14(8)20/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate?
ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate is sourced from PubChem (CID 167360941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).