methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate

C15H13BrFNO3 — CID 660131

IUPACmethyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCc2ccc(F)cc2)c1
InChIInChI=1S/C15H13BrFNO3/c1-21-15(20)11-8-13(16)14(19)18(9-11)7-6-10-2-4-12(17)5-3-10/h2-5,8-9H,6-7H2,1H3
InChIKeyKQHIZZVLJMVANY-UHFFFAOYSA-N
MW354.18 g/mol
LogP2.78
Rot. Bonds4

About methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate

methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate (PubChem CID 660131) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate
PubChem CID660131
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Namemethyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCc2ccc(F)cc2)c1
InChIInChI=1S/C15H13BrFNO3/c1-21-15(20)11-8-13(16)14(19)18(9-11)7-6-10-2-4-12(17)5-3-10/h2-5,8-9H,6-7H2,1H3
InChIKeyKQHIZZVLJMVANY-UHFFFAOYSA-N
XLogP2.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate (CID 660131) is methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(CCc2ccc(F)cc2)c1.
What is the InChIKey of methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate?
The InChIKey is KQHIZZVLJMVANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-21-15(20)11-8-13(16)14(19)18(9-11)7-6-10-2-4-12(17)5-3-10/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate?
methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 354.18 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 660131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).