5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C19H22FNO5 — CID 14726078

IUPAC5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C19H22FNO5/c1-5-26-19(24)14-13(11-6-8-12(20)9-7-11)15(18(23)25-4)17(22)21-16(14)10(2)3/h6-10,13,15H,5H2,1-4H3,(H,21,22)
InChIKeyGQDJADQIDLKBRN-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.30
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 14726078) has the molecular formula C19H22FNO5 and a molecular weight of 363.39 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID14726078
Molecular FormulaC19H22FNO5
Molecular Weight363.39 g/mol
Exact Mass363.15
IUPAC Name5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C19H22FNO5/c1-5-26-19(24)14-13(11-6-8-12(20)9-7-11)15(18(23)25-4)17(22)21-16(14)10(2)3/h6-10,13,15H,5H2,1-4H3,(H,21,22)
InChIKeyGQDJADQIDLKBRN-UHFFFAOYSA-N
XLogP2.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 14726078) is 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C(C)C)NC(=O)C(C(=O)OC)C1c1ccc(F)cc1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is GQDJADQIDLKBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO5/c1-5-26-19(24)14-13(11-6-8-12(20)9-7-11)15(18(23)25-4)17(22)21-16(14)10(2)3/h6-10,13,15H,5H2,1-4H3,(H,21,22).
What are the key properties of 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 363.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14726078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).