1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid

C22H17Cl3FNO3 — CID 169258450

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n(Cc2ccc(Cl)cc2F)c1C
InChIInChI=1S/C22H17Cl3FNO3/c1-3-15-11(2)27(10-13-4-6-14(23)9-18(13)26)21(28)20(22(29)30)19(15)12-5-7-16(24)17(25)8-12/h4-9H,3,10H2,1-2H3,(H,29,30)
InChIKeyMDMRSYSHKYDHCJ-UHFFFAOYSA-N
MW468.74 g/mol
LogP6.23
Rot. Bonds5

About 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid

1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 169258450) has the molecular formula C22H17Cl3FNO3 and a molecular weight of 468.74 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID169258450
Molecular FormulaC22H17Cl3FNO3
Molecular Weight468.74 g/mol
Exact Mass467.03
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n(Cc2ccc(Cl)cc2F)c1C
InChIInChI=1S/C22H17Cl3FNO3/c1-3-15-11(2)27(10-13-4-6-14(23)9-18(13)26)21(28)20(22(29)30)19(15)12-5-7-16(24)17(25)8-12/h4-9H,3,10H2,1-2H3,(H,29,30)
InChIKeyMDMRSYSHKYDHCJ-UHFFFAOYSA-N
XLogP6.23
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid (CID 169258450) is 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid is CCc1c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n(Cc2ccc(Cl)cc2F)c1C.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is MDMRSYSHKYDHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3FNO3/c1-3-15-11(2)27(10-13-4-6-14(23)9-18(13)26)21(28)20(22(29)30)19(15)12-5-7-16(24)17(25)8-12/h4-9H,3,10H2,1-2H3,(H,29,30).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 468.74 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 169258450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).