methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate

C13H10F3NO3 — CID 102942041

IUPACmethyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate
SMILESCCOc1cc(C(=O)OC)nc2c(F)c(F)cc(F)c12
InChIInChI=1S/C13H10F3NO3/c1-3-20-9-5-8(13(18)19-2)17-12-10(9)6(14)4-7(15)11(12)16/h4-5H,3H2,1-2H3
InChIKeyYLVYQQXSANPIPR-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.84
Rot. Bonds3

About methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate

methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate (PubChem CID 102942041) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate
PubChem CID102942041
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Namemethyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate
SMILESCCOc1cc(C(=O)OC)nc2c(F)c(F)cc(F)c12
InChIInChI=1S/C13H10F3NO3/c1-3-20-9-5-8(13(18)19-2)17-12-10(9)6(14)4-7(15)11(12)16/h4-5H,3H2,1-2H3
InChIKeyYLVYQQXSANPIPR-UHFFFAOYSA-N
XLogP2.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate
CID 102942154
methyl 5-chloro-4-ethoxy-8-fluoroquinoline-2-carboxylate
CID 102941888
methyl 6,8-dibromo-4-ethoxy-5-methoxyquinoline-2-carboxylate
CID 103416918
methyl 4-ethoxy-6,7-difluoroquinoline-2-carboxylate
CID 102941956
methyl 8-bromo-4-ethoxy-5-methoxyquinoline-2-carboxylate
CID 102942093
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
methyl 4-chloro-8-ethoxyquinoline-2-carboxylate
CID 63376560
methyl 4-ethoxy-6-methylquinoline-2-carboxylate
CID 102941885
4-ethoxy-6-methoxycarbonylpyridine-2-carboxylic acid
CID 23292064
methyl 6-(4-ethoxyphenyl)-4-fluoropyridine-2-carboxylate
CID 167450972
methyl 5-bromo-8-fluoro-4-propan-2-yloxyquinoline-2-carboxylate
CID 102942028
methyl 5,7-difluoro-4-propan-2-yloxyquinoline-2-carboxylate
CID 102941854

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate?
The IUPAC name of methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate (CID 102942041) is methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate?
The canonical SMILES for methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate is CCOc1cc(C(=O)OC)nc2c(F)c(F)cc(F)c12.
What is the InChIKey of methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate?
The InChIKey is YLVYQQXSANPIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-3-20-9-5-8(13(18)19-2)17-12-10(9)6(14)4-7(15)11(12)16/h4-5H,3H2,1-2H3.
What are the key properties of methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate?
methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate has a molecular weight of 285.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate is sourced from PubChem (CID 102942041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).