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

C16H14FNO4 — CID 58000009

IUPACdimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OC
InChIInChI=1S/C16H14FNO4/c1-21-15(19)13-8-11(9-18-14(13)16(20)22-2)7-10-3-5-12(17)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyWABWUJAZQZXUIQ-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.38
Rot. Bonds4

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

dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate (PubChem CID 58000009) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
PubChem CID58000009
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Namedimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OC
InChIInChI=1S/C16H14FNO4/c1-21-15(19)13-8-11(9-18-14(13)16(20)22-2)7-10-3-5-12(17)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyWABWUJAZQZXUIQ-UHFFFAOYSA-N
XLogP2.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate (CID 58000009) is dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate is COC(=O)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OC.
What is the InChIKey of dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
The InChIKey is WABWUJAZQZXUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-21-15(19)13-8-11(9-18-14(13)16(20)22-2)7-10-3-5-12(17)6-4-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate has a molecular weight of 303.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate is sourced from PubChem (CID 58000009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).