methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate

C12H8ClF2NO3 — CID 169130704

IUPACmethyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(OC)c(F)c(Cl)nc2c1F
InChIInChI=1S/C12H8ClF2NO3/c1-18-10-6-4-3-5(12(17)19-2)7(14)9(6)16-11(13)8(10)15/h3-4H,1-2H3
InChIKeyUFPUCAKEFRTFTA-UHFFFAOYSA-N
MW287.65 g/mol
LogP2.96
Rot. Bonds2

About methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate

methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate (PubChem CID 169130704) has the molecular formula C12H8ClF2NO3 and a molecular weight of 287.65 g/mol. Its IUPAC name is methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate
PubChem CID169130704
Molecular FormulaC12H8ClF2NO3
Molecular Weight287.65 g/mol
Exact Mass287.02
IUPAC Namemethyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(OC)c(F)c(Cl)nc2c1F
InChIInChI=1S/C12H8ClF2NO3/c1-18-10-6-4-3-5(12(17)19-2)7(14)9(6)16-11(13)8(10)15/h3-4H,1-2H3
InChIKeyUFPUCAKEFRTFTA-UHFFFAOYSA-N
XLogP2.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 8-fluoroquinoline-7-carboxylate
CID 169130767
methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
methyl 2-chloro-6-cyclopropyl-3-fluoropyridine-4-carboxylate
CID 131511463
methyl 3-amino-2-fluoro-4-methoxybenzoate
CID 84668671
dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829
methyl 6-chloro-4-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134669578
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
methyl 5-fluoroquinoline-6-carboxylate
CID 118665149

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate?
The IUPAC name of methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate (CID 169130704) is methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate?
The canonical SMILES for methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate is COC(=O)c1ccc2c(OC)c(F)c(Cl)nc2c1F.
What is the InChIKey of methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate?
The InChIKey is UFPUCAKEFRTFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO3/c1-18-10-6-4-3-5(12(17)19-2)7(14)9(6)16-11(13)8(10)15/h3-4H,1-2H3.
What are the key properties of methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate?
methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate has a molecular weight of 287.65 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate is sourced from PubChem (CID 169130704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).