methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate

C23H20Cl3NO3 — CID 10127751

IUPACmethyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate
SMILESCCCCOc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C(=O)OC
InChIInChI=1S/C23H20Cl3NO3/c1-3-4-11-30-22-19(23(28)29-2)13-18(14-5-7-15(24)8-6-14)21(27-22)17-10-9-16(25)12-20(17)26/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyJUTAMULBYLQJIH-UHFFFAOYSA-N
MW464.78 g/mol
LogP7.34
Rot. Bonds7

About methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate

methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate (PubChem CID 10127751) has the molecular formula C23H20Cl3NO3 and a molecular weight of 464.78 g/mol. Its IUPAC name is methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate
PubChem CID10127751
Molecular FormulaC23H20Cl3NO3
Molecular Weight464.78 g/mol
Exact Mass463.05
IUPAC Namemethyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate
SMILESCCCCOc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C(=O)OC
InChIInChI=1S/C23H20Cl3NO3/c1-3-4-11-30-22-19(23(28)29-2)13-18(14-5-7-15(24)8-6-14)21(27-22)17-10-9-16(25)12-20(17)26/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyJUTAMULBYLQJIH-UHFFFAOYSA-N
XLogP7.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 57.34
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 methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate (CID 10127751) is methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate is CCCCOc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate?
The InChIKey is JUTAMULBYLQJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3NO3/c1-3-4-11-30-22-19(23(28)29-2)13-18(14-5-7-15(24)8-6-14)21(27-22)17-10-9-16(25)12-20(17)26/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate?
methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate has a molecular weight of 464.78 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 10127751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).