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

C15H12BrClFNO3 — CID 58360800

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(=O)n(C)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrClFNO3/c1-19-13(5-8-3-4-9(16)6-12(8)18)10(15(21)22-2)7-11(17)14(19)20/h3-4,6-7H,5H2,1-2H3
InChIKeyYEBQHSXXXDBJRZ-UHFFFAOYSA-N
MW388.62 g/mol
LogP3.32
Rot. Bonds3

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

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 58360800) has the molecular formula C15H12BrClFNO3 and a molecular weight of 388.62 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID58360800
Molecular FormulaC15H12BrClFNO3
Molecular Weight388.62 g/mol
Exact Mass386.97
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(=O)n(C)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrClFNO3/c1-19-13(5-8-3-4-9(16)6-12(8)18)10(15(21)22-2)7-11(17)14(19)20/h3-4,6-7H,5H2,1-2H3
InChIKeyYEBQHSXXXDBJRZ-UHFFFAOYSA-N
XLogP3.32
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.62
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
CID 58360697
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate
CID 58360701
5-Bromo-2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
CID 58360742
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
3-[(4-Bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione
CID 87311443
Methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 47018204
Ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate
CID 134458565
Methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 24609467

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate (CID 58360800) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Cl)c(=O)n(C)c1Cc1ccc(Br)cc1F.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is YEBQHSXXXDBJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO3/c1-19-13(5-8-3-4-9(16)6-12(8)18)10(15(21)22-2)7-11(17)14(19)20/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 388.62 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 58360800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).