3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

C19H20FNO5 — CID 139898364

IUPAC3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC2CCCO2)C1
InChIInChI=1S/C19H20FNO5/c1-24-18(22)13-8-14(19(23)26-12-17-6-3-7-25-17)11-21(10-13)16-5-2-4-15(20)9-16/h2,4-5,9-11,17H,3,6-8,12H2,1H3
InChIKeyRZRYAIHAMZOGRD-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.70
Rot. Bonds5

About 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 139898364) has the molecular formula C19H20FNO5 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID139898364
Molecular FormulaC19H20FNO5
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC2CCCO2)C1
InChIInChI=1S/C19H20FNO5/c1-24-18(22)13-8-14(19(23)26-12-17-6-3-7-25-17)11-21(10-13)16-5-2-4-15(20)9-16/h2,4-5,9-11,17H,3,6-8,12H2,1H3
InChIKeyRZRYAIHAMZOGRD-UHFFFAOYSA-N
XLogP2.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 1-(4-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515589
Diethyl 1-(2-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515606
Diethyl 1-(3-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515614
Ethyl 7-fluoro-3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylate
CID 68718947
3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(2-fluoro-3,5-dimethylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 69946171
Triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175187428
Triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175188234
diethyl 4-(2-ethoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 101517735
dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 134836264
Dimethyl 1-(4-fluorophenyl)-4-oxopyridine-3,5-dicarboxylate
CID 17339245
Oxolan-2-ylmethyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate
CID 71974889
[(2S)-oxolan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate
CID 96979466

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 139898364) is 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC2CCCO2)C1.
What is the InChIKey of 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is RZRYAIHAMZOGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5/c1-24-18(22)13-8-14(19(23)26-12-17-6-3-7-25-17)11-21(10-13)16-5-2-4-15(20)9-16/h2,4-5,9-11,17H,3,6-8,12H2,1H3.
What are the key properties of 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 361.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 139898364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).