benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C22H21NO5 — CID 563858

IUPACbenzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)c1ccc(C2CC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H21NO5/c1-14-20(22(26)28-13-15-6-4-3-5-7-15)18(12-19(24)23-14)16-8-10-17(11-9-16)21(25)27-2/h3-11,18H,12-13H2,1-2H3,(H,23,24)
InChIKeyDHOKHUZIWCIPDT-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.09
Rot. Bonds5

About benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 563858) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID563858
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namebenzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)c1ccc(C2CC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H21NO5/c1-14-20(22(26)28-13-15-6-4-3-5-7-15)18(12-19(24)23-14)16-8-10-17(11-9-16)21(25)27-2/h3-11,18H,12-13H2,1-2H3,(H,23,24)
InChIKeyDHOKHUZIWCIPDT-UHFFFAOYSA-N
XLogP3.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 563858) is benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is COC(=O)c1ccc(C2CC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is DHOKHUZIWCIPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14-20(22(26)28-13-15-6-4-3-5-7-15)18(12-19(24)23-14)16-8-10-17(11-9-16)21(25)27-2/h3-11,18H,12-13H2,1-2H3,(H,23,24).
What are the key properties of benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 563858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).