diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate

C25H27NO4 — CID 138975577

IUPACdiethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CC(C(=O)OCC)=C(C)N(C)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO4/c1-5-29-23(27)21-17-22(24(28)30-6-2)25(26(4)18(21)3,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-17H,5-6H2,1-4H3
InChIKeyWVEYWKLFGBGCSX-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.20
Rot. Bonds6

About diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate

diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate (PubChem CID 138975577) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate
PubChem CID138975577
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namediethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CC(C(=O)OCC)=C(C)N(C)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO4/c1-5-29-23(27)21-17-22(24(28)30-6-2)25(26(4)18(21)3,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-17H,5-6H2,1-4H3
InChIKeyWVEYWKLFGBGCSX-UHFFFAOYSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10620479
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
CID 42627992
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
CID 42628016
Diethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10810475
methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
Ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 90656509
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
Ethyl 2-acetyl-3-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 372864
ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
CID 42628011
ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483891
methyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508520

Frequently Asked Questions

What is the IUPAC name of diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate (CID 138975577) is diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate is CCOC(=O)C1=CC(C(=O)OCC)=C(C)N(C)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate?
The InChIKey is WVEYWKLFGBGCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-5-29-23(27)21-17-22(24(28)30-6-2)25(26(4)18(21)3,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-17H,5-6H2,1-4H3.
What are the key properties of diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate?
diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 138975577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).