methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate

C20H13Cl2F2NO3 — CID 169258480

IUPACmethyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(C)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H13Cl2F2NO3/c1-10-7-13(11-3-5-14(21)15(22)8-11)18(20(27)28-2)19(26)25(10)17-6-4-12(23)9-16(17)24/h3-9H,1-2H3
InChIKeyRRBVJJKJVFTGAY-UHFFFAOYSA-N
MW424.23 g/mol
LogP5.18
Rot. Bonds3

About methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate

methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate (PubChem CID 169258480) has the molecular formula C20H13Cl2F2NO3 and a molecular weight of 424.23 g/mol. Its IUPAC name is methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate
PubChem CID169258480
Molecular FormulaC20H13Cl2F2NO3
Molecular Weight424.23 g/mol
Exact Mass423.02
IUPAC Namemethyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(C)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H13Cl2F2NO3/c1-10-7-13(11-3-5-14(21)15(22)8-11)18(20(27)28-2)19(26)25(10)17-6-4-12(23)9-16(17)24/h3-9H,1-2H3
InChIKeyRRBVJJKJVFTGAY-UHFFFAOYSA-N
XLogP5.18
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.23
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate (CID 169258480) is methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(C)n(-c2ccc(F)cc2F)c1=O.
What is the InChIKey of methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate?
The InChIKey is RRBVJJKJVFTGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F2NO3/c1-10-7-13(11-3-5-14(21)15(22)8-11)18(20(27)28-2)19(26)25(10)17-6-4-12(23)9-16(17)24/h3-9H,1-2H3.
What are the key properties of methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate?
methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate has a molecular weight of 424.23 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dichlorophenyl)-1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 169258480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).