diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate

C24H23Cl2NO4 — CID 4224709

IUPACdiethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-3-30-23(28)20-14-27(13-16-5-9-18(25)10-6-16)15-21(24(29)31-4-2)22(20)17-7-11-19(26)12-8-17/h5-12,14-15,22H,3-4,13H2,1-2H3
InChIKeyCYXSFVMKWNXHDG-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.49
Rot. Bonds7

About diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate

diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 4224709) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID4224709
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Namediethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-3-30-23(28)20-14-27(13-16-5-9-18(25)10-6-16)15-21(24(29)31-4-2)22(20)17-7-11-19(26)12-8-17/h5-12,14-15,22H,3-4,13H2,1-2H3
InChIKeyCYXSFVMKWNXHDG-UHFFFAOYSA-N
XLogP5.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate (CID 4224709) is diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1.
What is the InChIKey of diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is CYXSFVMKWNXHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-3-30-23(28)20-14-27(13-16-5-9-18(25)10-6-16)15-21(24(29)31-4-2)22(20)17-7-11-19(26)12-8-17/h5-12,14-15,22H,3-4,13H2,1-2H3.
What are the key properties of diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 460.36 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4224709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).