ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate

C16H17FO4 — CID 20550484

IUPACethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)OCC(CC)C1=O
InChIInChI=1S/C16H17FO4/c1-3-10-9-21-15(11-5-7-12(17)8-6-11)13(14(10)18)16(19)20-4-2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyUMNDIKBWTONSNS-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate

ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate (PubChem CID 20550484) has the molecular formula C16H17FO4 and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate
PubChem CID20550484
Molecular FormulaC16H17FO4
Molecular Weight292.31 g/mol
Exact Mass292.11
IUPAC Nameethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)OCC(CC)C1=O
InChIInChI=1S/C16H17FO4/c1-3-10-9-21-15(11-5-7-12(17)8-6-11)13(14(10)18)16(19)20-4-2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyUMNDIKBWTONSNS-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 169200046
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CID 14498216
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
ethyl 5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 66771917
ethyl 2-acetamido-6-(4-fluorophenyl)-4-methyl-2H-1,3-thiazine-5-carboxylate
CID 141237709
ethyl 5-ethoxy-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
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CID 121015268

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate (CID 20550484) is ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)OCC(CC)C1=O.
What is the InChIKey of ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate?
The InChIKey is UMNDIKBWTONSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4/c1-3-10-9-21-15(11-5-7-12(17)8-6-11)13(14(10)18)16(19)20-4-2/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate?
ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-6-(4-fluorophenyl)-4-oxo-2,3-dihydropyran-5-carboxylate is sourced from PubChem (CID 20550484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).