dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate

C22H21NO4 — CID 135004819

IUPACdimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C=CC1c1ccccc1
InChIInChI=1S/C22H21NO4/c1-26-21(24)19-18(17-11-7-4-8-12-17)13-14-23(20(19)22(25)27-2)15-16-9-5-3-6-10-16/h3-14,18H,15H2,1-2H3
InChIKeyMJZDDIVACHCGNZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.40
Rot. Bonds5

About dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 135004819) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID135004819
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namedimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C=CC1c1ccccc1
InChIInChI=1S/C22H21NO4/c1-26-21(24)19-18(17-11-7-4-8-12-17)13-14-23(20(19)22(25)27-2)15-16-9-5-3-6-10-16/h3-14,18H,15H2,1-2H3
InChIKeyMJZDDIVACHCGNZ-UHFFFAOYSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.40
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
Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
11BH-Pyrido(2,1-A)isoquinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3111000
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
Dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxo-1-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2917371
ethyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 45483899
Bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10370604
1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid
CID 21411673
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 135004819) is dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C=CC1c1ccccc1.
What is the InChIKey of dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is MJZDDIVACHCGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-26-21(24)19-18(17-11-7-4-8-12-17)13-14-23(20(19)22(25)27-2)15-16-9-5-3-6-10-16/h3-14,18H,15H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 135004819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).