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

C25H26ClNO6 — CID 1305599

IUPACdiethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C25H26ClNO6/c1-4-32-24(29)19-14-27(13-16-6-9-18(26)10-7-16)15-20(25(30)33-5-2)23(19)17-8-11-22(31-3)21(28)12-17/h6-12,14-15,23,28H,4-5,13H2,1-3H3
InChIKeyZFLYRQCULBPBJQ-UHFFFAOYSA-N
MW471.94 g/mol
LogP4.55
Rot. Bonds8

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

diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1305599) has the molecular formula C25H26ClNO6 and a molecular weight of 471.94 g/mol. Its IUPAC name is diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1305599
Molecular FormulaC25H26ClNO6
Molecular Weight471.94 g/mol
Exact Mass471.14
IUPAC Namediethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C25H26ClNO6/c1-4-32-24(29)19-14-27(13-16-6-9-18(26)10-7-16)15-20(25(30)33-5-2)23(19)17-8-11-22(31-3)21(28)12-17/h6-12,14-15,23,28H,4-5,13H2,1-3H3
InChIKeyZFLYRQCULBPBJQ-UHFFFAOYSA-N
XLogP4.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1305599) is diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(O)c1.
What is the InChIKey of diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ZFLYRQCULBPBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6/c1-4-32-24(29)19-14-27(13-16-6-9-18(26)10-7-16)15-20(25(30)33-5-2)23(19)17-8-11-22(31-3)21(28)12-17/h6-12,14-15,23,28H,4-5,13H2,1-3H3.
What are the key properties of diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 471.94 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1305599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).