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

CID 10620479
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CID 1336676
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CID 16738819
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CID 3692778
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CID 12777191
CID 12777191
CID 71508596
CID 71508596
CID 155550995
CID 155550995
CID 1015745
CID 1015745
CID 3470627
CID 3470627
CID 44248581
CID 44248581
CID 45483871
CID 45483871
CID 45483875
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).