diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate

C18H18FNO4 — CID 58000072

IUPACdiethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OCC
InChIInChI=1S/C18H18FNO4/c1-3-23-17(21)15-10-13(9-12-5-7-14(19)8-6-12)11-20-16(15)18(22)24-4-2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyMKHIGDDOLNRWCR-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.16
Rot. Bonds6

About diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate

diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate (PubChem CID 58000072) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
PubChem CID58000072
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Namediethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OCC
InChIInChI=1S/C18H18FNO4/c1-3-23-17(21)15-10-13(9-12-5-7-14(19)8-6-12)11-20-16(15)18(22)24-4-2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyMKHIGDDOLNRWCR-UHFFFAOYSA-N
XLogP3.16
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate (CID 58000072) is diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate is CCOC(=O)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OCC.
What is the InChIKey of diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
The InChIKey is MKHIGDDOLNRWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-3-23-17(21)15-10-13(9-12-5-7-14(19)8-6-12)11-20-16(15)18(22)24-4-2/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate has a molecular weight of 331.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate is sourced from PubChem (CID 58000072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).