propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate

C45H40Cl3F2N3O6 — CID 167661226

IUPACpropan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)n1.CC(C)OC(=O)c1cccc(-c2ccc(Cl)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C15H13Cl2NO2.C15H14ClNO2.C15H13F2NO2/c1-9(2)20-15(19)14-5-3-4-13(18-14)10-6-7-11(16)12(17)8-10;1-10(2)19-15(18)14-5-3-4-13(17-14)11-6-8-12(16)9-7-11;1-9(2)20-15(19)14-5-3-4-13(18-14)11-7-6-10(16)8-12(11)17/h3-9H,1-2H3;3-10H,1-2H3;3-9H,1-2H3
InChIKeyRZHFGDBJDMILEH-UHFFFAOYSA-N
MW863.19 g/mol
LogP12.18
Rot. Bonds9

About propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate

propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate (PubChem CID 167661226) has the molecular formula C45H40Cl3F2N3O6 and a molecular weight of 863.19 g/mol. Its IUPAC name is propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate
PubChem CID167661226
Molecular FormulaC45H40Cl3F2N3O6
Molecular Weight863.19 g/mol
Exact Mass861.20
IUPAC Namepropan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)n1.CC(C)OC(=O)c1cccc(-c2ccc(Cl)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C15H13Cl2NO2.C15H14ClNO2.C15H13F2NO2/c1-9(2)20-15(19)14-5-3-4-13(18-14)10-6-7-11(16)12(17)8-10;1-10(2)19-15(18)14-5-3-4-13(17-14)11-6-8-12(16)9-7-11;1-9(2)20-15(19)14-5-3-4-13(18-14)11-7-6-10(16)8-12(11)17/h3-9H,1-2H3;3-10H,1-2H3;3-9H,1-2H3
InChIKeyRZHFGDBJDMILEH-UHFFFAOYSA-N
XLogP12.18
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.19
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate (CID 167661226) is propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate is CC(C)OC(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)n1.CC(C)OC(=O)c1cccc(-c2ccc(Cl)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(F)cc2F)n1.
What is the InChIKey of propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate?
The InChIKey is RZHFGDBJDMILEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2.C15H14ClNO2.C15H13F2NO2/c1-9(2)20-15(19)14-5-3-4-13(18-14)10-6-7-11(16)12(17)8-10;1-10(2)19-15(18)14-5-3-4-13(17-14)11-6-8-12(16)9-7-11;1-9(2)20-15(19)14-5-3-4-13(18-14)11-7-6-10(16)8-12(11)17/h3-9H,1-2H3;3-10H,1-2H3;3-9H,1-2H3.
What are the key properties of propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate?
propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate has a molecular weight of 863.19 g/mol, XLogP of 12.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-chlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(3,4-dichlorophenyl)pyridine-2-carboxylate;propan-2-yl 6-(2,4-difluorophenyl)pyridine-2-carboxylate is sourced from PubChem (CID 167661226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).