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

C19H22FNO4 — CID 894601

IUPACdimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CC(C)C)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C19H22FNO4/c1-12(2)9-21-10-15(18(22)24-3)17(16(11-21)19(23)25-4)13-6-5-7-14(20)8-13/h5-8,10-12,17H,9H2,1-4H3
InChIKeyAXJDBVXXXWZKIZ-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.99
Rot. Bonds5

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

dimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 894601) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is dimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID894601
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Namedimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CC(C)C)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C19H22FNO4/c1-12(2)9-21-10-15(18(22)24-3)17(16(11-21)19(23)25-4)13-6-5-7-14(20)8-13/h5-8,10-12,17H,9H2,1-4H3
InChIKeyAXJDBVXXXWZKIZ-UHFFFAOYSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.99
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-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate (CID 894601) is dimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(CC(C)C)C=C(C(=O)OC)C1c1cccc(F)c1.
What is the InChIKey of dimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is AXJDBVXXXWZKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-12(2)9-21-10-15(18(22)24-3)17(16(11-21)19(23)25-4)13-6-5-7-14(20)8-13/h5-8,10-12,17H,9H2,1-4H3.
What are the key properties of dimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3-fluorophenyl)-1-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.99, 5 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-(2-methylpropyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 894601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).