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

C24H22FNO6 — CID 2917371

IUPACdimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C(=O)OC)c2ccccc2)C=C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C24H22FNO6/c1-30-22(27)18-13-26(21(24(29)32-3)16-7-5-4-6-8-16)14-19(23(28)31-2)20(18)15-9-11-17(25)12-10-15/h4-14,20-21H,1-3H3
InChIKeyUTKSLCIBCOUPDM-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.25
Rot. Bonds6

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

dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2917371) has the molecular formula C24H22FNO6 and a molecular weight of 439.44 g/mol. Its IUPAC name is dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2917371
Molecular FormulaC24H22FNO6
Molecular Weight439.44 g/mol
Exact Mass439.14
IUPAC Namedimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C(=O)OC)c2ccccc2)C=C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C24H22FNO6/c1-30-22(27)18-13-26(21(24(29)32-3)16-7-5-4-6-8-16)14-19(23(28)31-2)20(18)15-9-11-17(25)12-10-15/h4-14,20-21H,1-3H3
InChIKeyUTKSLCIBCOUPDM-UHFFFAOYSA-N
XLogP3.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.25
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-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate (CID 2917371) is dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C(C(=O)OC)c2ccccc2)C=C(C(=O)OC)C1c1ccc(F)cc1.
What is the InChIKey of dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is UTKSLCIBCOUPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO6/c1-30-22(27)18-13-26(21(24(29)32-3)16-7-5-4-6-8-16)14-19(23(28)31-2)20(18)15-9-11-17(25)12-10-15/h4-14,20-21H,1-3H3.
What are the key properties of dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 439.44 g/mol, XLogP of 3.25, 6 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-oxo-1-phenylethyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2917371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).