methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate

C21H21NO2 — CID 71508561

IUPACmethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(C)cc2)C=CC1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-16-8-10-17(11-9-16)14-22-13-12-19(18-6-4-3-5-7-18)20(15-22)21(23)24-2/h3-13,15,19H,14H2,1-2H3
InChIKeyJDKPGYQHUNSQQQ-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.17
Rot. Bonds4

About methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate

methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 71508561) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID71508561
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(C)cc2)C=CC1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-16-8-10-17(11-9-16)14-22-13-12-19(18-6-4-3-5-7-18)20(15-22)21(23)24-2/h3-13,15,19H,14H2,1-2H3
InChIKeyJDKPGYQHUNSQQQ-UHFFFAOYSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
1-Benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 16738819
Dimethyl 4-(3,4-difluorophenyl)-1-(4-methylbenzyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3692778
diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 12777191
ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
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
Diethyl 1-(4-fluorobenzyl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 3470627
diethyl 4-phenyl-1-(2-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 44248581
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate (CID 71508561) is methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate is COC(=O)C1=CN(Cc2ccc(C)cc2)C=CC1c1ccccc1.
What is the InChIKey of methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is JDKPGYQHUNSQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-16-8-10-17(11-9-16)14-22-13-12-19(18-6-4-3-5-7-18)20(15-22)21(23)24-2/h3-13,15,19H,14H2,1-2H3.
What are the key properties of methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate?
methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 71508561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).