methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate

C21H15Cl3FNO3 — CID 169258440

IUPACmethyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)c(C)c(C)n(-c2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C21H15Cl3FNO3/c1-10-11(2)26(17-7-5-13(22)9-16(17)25)20(27)19(21(28)29-3)18(10)12-4-6-14(23)15(24)8-12/h4-9H,1-3H3
InChIKeyZKQDZIVZFRTLFX-UHFFFAOYSA-N
MW454.71 g/mol
LogP6.01
Rot. Bonds3

About methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate

methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate (PubChem CID 169258440) has the molecular formula C21H15Cl3FNO3 and a molecular weight of 454.71 g/mol. Its IUPAC name is methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate
PubChem CID169258440
Molecular FormulaC21H15Cl3FNO3
Molecular Weight454.71 g/mol
Exact Mass453.01
IUPAC Namemethyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)c(C)c(C)n(-c2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C21H15Cl3FNO3/c1-10-11(2)26(17-7-5-13(22)9-16(17)25)20(27)19(21(28)29-3)18(10)12-4-6-14(23)15(24)8-12/h4-9H,1-3H3
InChIKeyZKQDZIVZFRTLFX-UHFFFAOYSA-N
XLogP6.01
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate (CID 169258440) is methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)c(C)c(C)n(-c2ccc(Cl)cc2F)c1=O.
What is the InChIKey of methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate?
The InChIKey is ZKQDZIVZFRTLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3FNO3/c1-10-11(2)26(17-7-5-13(22)9-16(17)25)20(27)19(21(28)29-3)18(10)12-4-6-14(23)15(24)8-12/h4-9H,1-3H3.
What are the key properties of methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate?
methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate has a molecular weight of 454.71 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 169258440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).