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

C28H30ClNO6 — CID 19232686

IUPACdiethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C28H30ClNO6/c1-6-33-23-15-20(11-14-22(23)36-16-19-9-12-21(29)13-10-19)26-24(27(31)34-7-2)17(4)30-18(5)25(26)28(32)35-8-3/h9-15H,6-8,16H2,1-5H3
InChIKeyINTXJCUTVFMRHO-UHFFFAOYSA-N
MW512.00 g/mol
LogP6.35
Rot. Bonds10

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

diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 19232686) has the molecular formula C28H30ClNO6 and a molecular weight of 512.00 g/mol. Its IUPAC name is diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID19232686
Molecular FormulaC28H30ClNO6
Molecular Weight512.00 g/mol
Exact Mass511.18
IUPAC Namediethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C28H30ClNO6/c1-6-33-23-15-20(11-14-22(23)36-16-19-9-12-21(29)13-10-19)26-24(27(31)34-7-2)17(4)30-18(5)25(26)28(32)35-8-3/h9-15H,6-8,16H2,1-5H3
InChIKeyINTXJCUTVFMRHO-UHFFFAOYSA-N
XLogP6.35
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (CID 19232686) is diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1.
What is the InChIKey of diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is INTXJCUTVFMRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO6/c1-6-33-23-15-20(11-14-22(23)36-16-19-9-12-21(29)13-10-19)26-24(27(31)34-7-2)17(4)30-18(5)25(26)28(32)35-8-3/h9-15H,6-8,16H2,1-5H3.
What are the key properties of diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 512.00 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 19232686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).