diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate

C26H26ClNO5 — CID 19232718

IUPACdiethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClNO5/c1-5-31-25(29)22-16(3)28-17(4)23(26(30)32-6-2)24(22)19-9-13-21(14-10-19)33-15-18-7-11-20(27)12-8-18/h7-14H,5-6,15H2,1-4H3
InChIKeyCPVIVLGQZHYAER-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.95
Rot. Bonds8

About diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate

diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 19232718) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID19232718
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Namediethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClNO5/c1-5-31-25(29)22-16(3)28-17(4)23(26(30)32-6-2)24(22)19-9-13-21(14-10-19)33-15-18-7-11-20(27)12-8-18/h7-14H,5-6,15H2,1-4H3
InChIKeyCPVIVLGQZHYAER-UHFFFAOYSA-N
XLogP5.95
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (CID 19232718) is diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is CPVIVLGQZHYAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-5-31-25(29)22-16(3)28-17(4)23(26(30)32-6-2)24(22)19-9-13-21(14-10-19)33-15-18-7-11-20(27)12-8-18/h7-14H,5-6,15H2,1-4H3.
What are the key properties of diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 467.95 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 19232718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).