diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate

C24H23NO5 — CID 12777191

IUPACdiethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)OCC)C(=O)C3=CC=CC=C3
InChIInChI=1S/C24H23NO5/c1-3-29-23(27)19-15-25(22(26)18-13-9-6-10-14-18)16-20(24(28)30-4-2)21(19)17-11-7-5-8-12-17/h5-16,21H,3-4H2,1-2H3
InChIKeyMAMZQJZREZDYQK-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.60
Rot. Bonds8

About diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate

diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 12777191) has the molecular formula C24H23NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID12777191
Molecular FormulaC24H23NO5
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Namediethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)OCC)C(=O)C3=CC=CC=C3
InChIInChI=1S/C24H23NO5/c1-3-29-23(27)19-15-25(22(26)18-13-9-6-10-14-18)16-20(24(28)30-4-2)21(19)17-11-7-5-8-12-17/h5-16,21H,3-4H2,1-2H3
InChIKeyMAMZQJZREZDYQK-UHFFFAOYSA-N
XLogP3.60
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity662

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.60
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
Dimethyl 1-benzyl-4-(2,5-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1336676
Dimethyl 4-(3,4-difluorophenyl)-1-(4-methylbenzyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3692778
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
diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 155516686
CID 155524917
CID 155524917
diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride
CID 155550995
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
1-Benzoyl-4-benzyl-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester
CID 402676
Diethyl 1-(4-fluorobenzyl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 3470627
Diethyl 1-(4-chlorobenzyl)-4-(4-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4224709

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate (CID 12777191) is diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)OCC)C(=O)C3=CC=CC=C3.
What is the InChIKey of diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is MAMZQJZREZDYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-3-29-23(27)19-15-25(22(26)18-13-9-6-10-14-18)16-20(24(28)30-4-2)21(19)17-11-7-5-8-12-17/h5-16,21H,3-4H2,1-2H3.
What are the key properties of diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 405.40 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 12777191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).