ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate

C22H21NO3 — CID 70684583

IUPACethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(C)cc2)c(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C22H21NO3/c1-3-26-22(25)19-14-18(13-16-11-9-15(2)10-12-16)21(24)23-20(19)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,23,24)
InChIKeyHWGNVNSEUFKGDW-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.12
Rot. Bonds5

About ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate

ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (PubChem CID 70684583) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
PubChem CID70684583
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(C)cc2)c(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C22H21NO3/c1-3-26-22(25)19-14-18(13-16-11-9-15(2)10-12-16)21(24)23-20(19)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,23,24)
InChIKeyHWGNVNSEUFKGDW-UHFFFAOYSA-N
XLogP4.12
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (CID 70684583) is ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(Cc2ccc(C)cc2)c(=O)[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is HWGNVNSEUFKGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-26-22(25)19-14-18(13-16-11-9-15(2)10-12-16)21(24)23-20(19)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,23,24).
What are the key properties of ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 70684583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).