butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate

C17H16Cl3NO3 — CID 2764896

IUPACbutyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H16Cl3NO3/c1-2-3-6-24-17(23)12-7-15(20)16(22)21(10-12)9-11-4-5-13(18)8-14(11)19/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyWACZMRUPDJQXPS-UHFFFAOYSA-N
MW388.68 g/mol
LogP4.81
Rot. Bonds6

About butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate

butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate (PubChem CID 2764896) has the molecular formula C17H16Cl3NO3 and a molecular weight of 388.68 g/mol. Its IUPAC name is butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate
PubChem CID2764896
Molecular FormulaC17H16Cl3NO3
Molecular Weight388.68 g/mol
Exact Mass387.02
IUPAC Namebutyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H16Cl3NO3/c1-2-3-6-24-17(23)12-7-15(20)16(22)21(10-12)9-11-4-5-13(18)8-14(11)19/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyWACZMRUPDJQXPS-UHFFFAOYSA-N
XLogP4.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.68
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate (CID 2764896) is butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate is CCCCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is WACZMRUPDJQXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO3/c1-2-3-6-24-17(23)12-7-15(20)16(22)21(10-12)9-11-4-5-13(18)8-14(11)19/h4-5,7-8,10H,2-3,6,9H2,1H3.
What are the key properties of butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate?
butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 388.68 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 2764896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).