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

C20H24FNO5 — CID 22005368

IUPACdiethyl 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)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO5/c1-5-26-19(24)15-14(12-7-9-13(21)10-8-12)16(20(25)27-6-2)18(23)22-17(15)11(3)4/h7-11,14,16H,5-6H2,1-4H3,(H,22,23)
InChIKeyCDNIXAZIFADCIK-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.69
Rot. Bonds6

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

diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 22005368) has the molecular formula C20H24FNO5 and a molecular weight of 377.41 g/mol. Its IUPAC name is diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID22005368
Molecular FormulaC20H24FNO5
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Namediethyl 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)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO5/c1-5-26-19(24)15-14(12-7-9-13(21)10-8-12)16(20(25)27-6-2)18(23)22-17(15)11(3)4/h7-11,14,16H,5-6H2,1-4H3,(H,22,23)
InChIKeyCDNIXAZIFADCIK-UHFFFAOYSA-N
XLogP2.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.69
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 diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 22005368) is diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 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)OCC)C1c1ccc(F)cc1.
What is the InChIKey of diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is CDNIXAZIFADCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO5/c1-5-26-19(24)15-14(12-7-9-13(21)10-8-12)16(20(25)27-6-2)18(23)22-17(15)11(3)4/h7-11,14,16H,5-6H2,1-4H3,(H,22,23).
What are the key properties of diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 377.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 22005368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).