ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate

C19H14F3NO4 — CID 23359023

IUPACethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)cc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C19H14F3NO4/c1-3-27-19(25)13-9-23(10-4-6-11(26-2)7-5-10)17-12(18(13)24)8-14(20)15(21)16(17)22/h4-9H,3H2,1-2H3
InChIKeyHLBRPSNHSOPCRZ-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.59
Rot. Bonds4

About ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate

ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate (PubChem CID 23359023) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
PubChem CID23359023
Molecular FormulaC19H14F3NO4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC Nameethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)cc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C19H14F3NO4/c1-3-27-19(25)13-9-23(10-4-6-11(26-2)7-5-10)17-12(18(13)24)8-14(20)15(21)16(17)22/h4-9H,3H2,1-2H3
InChIKeyHLBRPSNHSOPCRZ-UHFFFAOYSA-N
XLogP3.59
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 134879802
ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11385492
ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 22121268
ethyl 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11247666
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-(4-methoxyphenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxylate
CID 11741701
ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 22121286
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate (CID 23359023) is ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(OC)cc2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is HLBRPSNHSOPCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4/c1-3-27-19(25)13-9-23(10-4-6-11(26-2)7-5-10)17-12(18(13)24)8-14(20)15(21)16(17)22/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate?
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 23359023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).