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

C20H13Cl3FNO3 — CID 169258461

IUPACmethyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(C)n(-c2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C20H13Cl3FNO3/c1-10-7-13(11-3-5-14(22)15(23)8-11)18(20(27)28-2)19(26)25(10)17-6-4-12(21)9-16(17)24/h3-9H,1-2H3
InChIKeyDCMROPSBLPGMAZ-UHFFFAOYSA-N
MW440.69 g/mol
LogP5.70
Rot. Bonds3

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

methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate (PubChem CID 169258461) has the molecular formula C20H13Cl3FNO3 and a molecular weight of 440.69 g/mol. Its IUPAC name is methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate
PubChem CID169258461
Molecular FormulaC20H13Cl3FNO3
Molecular Weight440.69 g/mol
Exact Mass438.99
IUPAC Namemethyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(C)n(-c2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C20H13Cl3FNO3/c1-10-7-13(11-3-5-14(22)15(23)8-11)18(20(27)28-2)19(26)25(10)17-6-4-12(21)9-16(17)24/h3-9H,1-2H3
InChIKeyDCMROPSBLPGMAZ-UHFFFAOYSA-N
XLogP5.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 55.70
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)-6-methyl-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate (CID 169258461) is methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(C)n(-c2ccc(Cl)cc2F)c1=O.
What is the InChIKey of methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate?
The InChIKey is DCMROPSBLPGMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3FNO3/c1-10-7-13(11-3-5-14(22)15(23)8-11)18(20(27)28-2)19(26)25(10)17-6-4-12(21)9-16(17)24/h3-9H,1-2H3.
What are the key properties of methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate?
methyl 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylate has a molecular weight of 440.69 g/mol, XLogP of 5.70, 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)-6-methyl-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 169258461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).