ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate

C20H18Cl2FN3O3 — CID 168932856

IUPACethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2cnc(F)c2)cc1=O
InChIInChI=1S/C20H18Cl2FN3O3/c1-3-26-13(9-25-10-17(23)24-11-25)8-16(27)18(20(28)29-4-2)19(26)12-5-6-14(21)15(22)7-12/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyXZHCOJXURJNTLQ-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.40
Rot. Bonds6

About ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate

ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate (PubChem CID 168932856) has the molecular formula C20H18Cl2FN3O3 and a molecular weight of 438.29 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate
PubChem CID168932856
Molecular FormulaC20H18Cl2FN3O3
Molecular Weight438.29 g/mol
Exact Mass437.07
IUPAC Nameethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2cnc(F)c2)cc1=O
InChIInChI=1S/C20H18Cl2FN3O3/c1-3-26-13(9-25-10-17(23)24-11-25)8-16(27)18(20(28)29-4-2)19(26)12-5-6-14(21)15(22)7-12/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyXZHCOJXURJNTLQ-UHFFFAOYSA-N
XLogP4.40
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate (CID 168932856) is ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2cnc(F)c2)cc1=O.
What is the InChIKey of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate?
The InChIKey is XZHCOJXURJNTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O3/c1-3-26-13(9-25-10-17(23)24-11-25)8-16(27)18(20(28)29-4-2)19(26)12-5-6-14(21)15(22)7-12/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate?
ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate has a molecular weight of 438.29 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-fluoroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 168932856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).