Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H25NO4 — CID 10620479

IUPACdiethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)OCC)CC3=CC=CC=C3
InChIInChI=1S/C24H25NO4/c1-3-28-23(26)20-16-25(15-18-11-7-5-8-12-18)17-21(24(27)29-4-2)22(20)19-13-9-6-10-14-19/h5-14,16-17,22H,3-4,15H2,1-2H3
InChIKeyJOHFECBOWRGWJZ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.20
Rot. Bonds9

About Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10620479) has the molecular formula C24H25NO4 and a molecular weight of 391.50 g/mol. Its IUPAC name is diethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound NameDiethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10620479
Molecular FormulaC24H25NO4
Molecular Weight391.50 g/mol
Exact Mass391.18
IUPAC Namediethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)OCC)CC3=CC=CC=C3
InChIInChI=1S/C24H25NO4/c1-3-28-23(26)20-16-25(15-18-11-7-5-8-12-18)17-21(24(27)29-4-2)22(20)19-13-9-6-10-14-19/h5-14,16-17,22H,3-4,15H2,1-2H3
InChIKeyJOHFECBOWRGWJZ-UHFFFAOYSA-N
XLogP4.20
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity591

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 1-benzyl-4-(2,5-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1336676
1-Benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 16738819
Dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2195084
1-Ethyl-4-m-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
CID 614266
Dimethyl 4-(3,4-difluorophenyl)-1-(4-methylbenzyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3692778
Diethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10810475
diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 12777191
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
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

Frequently Asked Questions

What is the IUPAC name of Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10620479) is diethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)OCC)CC3=CC=CC=C3.
What is the InChIKey of Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JOHFECBOWRGWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-28-23(26)20-16-25(15-18-11-7-5-8-12-18)17-21(24(27)29-4-2)22(20)19-13-9-6-10-14-19/h5-14,16-17,22H,3-4,15H2,1-2H3.
What are the key properties of Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 391.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10620479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).