dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate

C18H18FNO6 — CID 1158440

IUPACdimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)CN1C=C(C(=O)OC)C(c2ccc(F)cc2)C(C(=O)OC)=C1
InChIInChI=1S/C18H18FNO6/c1-24-15(21)10-20-8-13(17(22)25-2)16(14(9-20)18(23)26-3)11-4-6-12(19)7-5-11/h4-9,16H,10H2,1-3H3
InChIKeyVFYHEOQAGDBKMV-UHFFFAOYSA-N
MW363.34 g/mol
LogP1.51
Rot. Bonds5

About dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1158440) has the molecular formula C18H18FNO6 and a molecular weight of 363.34 g/mol. Its IUPAC name is dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1158440
Molecular FormulaC18H18FNO6
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Namedimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)CN1C=C(C(=O)OC)C(c2ccc(F)cc2)C(C(=O)OC)=C1
InChIInChI=1S/C18H18FNO6/c1-24-15(21)10-20-8-13(17(22)25-2)16(14(9-20)18(23)26-3)11-4-6-12(19)7-5-11/h4-9,16H,10H2,1-3H3
InChIKeyVFYHEOQAGDBKMV-UHFFFAOYSA-N
XLogP1.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate (CID 1158440) is dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)CN1C=C(C(=O)OC)C(c2ccc(F)cc2)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VFYHEOQAGDBKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO6/c1-24-15(21)10-20-8-13(17(22)25-2)16(14(9-20)18(23)26-3)11-4-6-12(19)7-5-11/h4-9,16H,10H2,1-3H3.
What are the key properties of dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 363.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1158440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).