ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate

C14H12F3NO4 — CID 167361002

IUPACethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCO)c2cc(F)c(F)c(F)c2c1=O
InChIInChI=1S/C14H12F3NO4/c1-2-22-14(21)7-6-18(3-4-19)9-5-8(15)11(16)12(17)10(9)13(7)20/h5-6,19H,2-4H2,1H3
InChIKeyKWENSLGVRVNQEY-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.59
Rot. Bonds4

About ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate

ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate (PubChem CID 167361002) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
PubChem CID167361002
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Nameethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCO)c2cc(F)c(F)c(F)c2c1=O
InChIInChI=1S/C14H12F3NO4/c1-2-22-14(21)7-6-18(3-4-19)9-5-8(15)11(16)12(17)10(9)13(7)20/h5-6,19H,2-4H2,1H3
InChIKeyKWENSLGVRVNQEY-UHFFFAOYSA-N
XLogP1.59
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 167360941
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
fluoro 7-fluoro-1-(2-hydroxyethyl)-6-methyl-4-oxoquinoline-3-carboxylate
CID 144602812
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14774106
ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418149
ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 89378983
ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 167361045
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate (CID 167361002) is ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CCO)c2cc(F)c(F)c(F)c2c1=O.
What is the InChIKey of ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is KWENSLGVRVNQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-2-22-14(21)7-6-18(3-4-19)9-5-8(15)11(16)12(17)10(9)13(7)20/h5-6,19H,2-4H2,1H3.
What are the key properties of ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 167361002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).