dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate

C16H16FNO4 — CID 758721

IUPACdimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C16H16FNO4/c1-18-8-12(15(19)21-2)14(13(9-18)16(20)22-3)10-5-4-6-11(17)7-10/h4-9,14H,1-3H3
InChIKeyPWARWGSJHYSIQC-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.97
Rot. Bonds3

About dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 758721) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
PubChem CID758721
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Namedimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C16H16FNO4/c1-18-8-12(15(19)21-2)14(13(9-18)16(20)22-3)10-5-4-6-11(17)7-10/h4-9,14H,1-3H3
InChIKeyPWARWGSJHYSIQC-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate (CID 758721) is dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1cccc(F)c1.
What is the InChIKey of dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PWARWGSJHYSIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-18-8-12(15(19)21-2)14(13(9-18)16(20)22-3)10-5-4-6-11(17)7-10/h4-9,14H,1-3H3.
What are the key properties of dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 305.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-fluorophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 758721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).