diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate

C24H23Cl2NO4 — CID 1039509

IUPACdiethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H23Cl2NO4/c1-4-30-23(28)18-13-27(17-9-6-15(3)7-10-17)14-19(24(29)31-5-2)22(18)16-8-11-20(25)21(26)12-16/h6-14,22H,4-5H2,1-3H3
InChIKeyYYQJBHOAPZRMQY-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.80
Rot. Bonds6

About diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1039509) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1039509
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Namediethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H23Cl2NO4/c1-4-30-23(28)18-13-27(17-9-6-15(3)7-10-17)14-19(24(29)31-5-2)22(18)16-8-11-20(25)21(26)12-16/h6-14,22H,4-5H2,1-3H3
InChIKeyYYQJBHOAPZRMQY-UHFFFAOYSA-N
XLogP5.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1039509) is diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is YYQJBHOAPZRMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-4-30-23(28)18-13-27(17-9-6-15(3)7-10-17)14-19(24(29)31-5-2)22(18)16-8-11-20(25)21(26)12-16/h6-14,22H,4-5H2,1-3H3.
What are the key properties of diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 460.36 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1039509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).