ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate

C16H18FNO4 — CID 69321529

IUPACethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(OC)CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H18FNO4/c1-3-22-16(20)14-13(21-2)8-9-18(15(14)19)10-11-4-6-12(17)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyVAOMOLNUKYIGNP-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.02
Rot. Bonds5

About ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate (PubChem CID 69321529) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate
PubChem CID69321529
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(OC)CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H18FNO4/c1-3-22-16(20)14-13(21-2)8-9-18(15(14)19)10-11-4-6-12(17)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyVAOMOLNUKYIGNP-UHFFFAOYSA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate (CID 69321529) is ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(OC)CCN(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate?
The InChIKey is VAOMOLNUKYIGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-3-22-16(20)14-13(21-2)8-9-18(15(14)19)10-11-4-6-12(17)7-5-11/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate has a molecular weight of 307.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 69321529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).