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

C20H17Cl2NO3 — CID 2879493

IUPACbenzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2Cl)CC(=O)N1
InChIInChI=1S/C20H17Cl2NO3/c1-12-18(20(25)26-11-13-6-3-2-4-7-13)15(10-17(24)23-12)14-8-5-9-16(21)19(14)22/h2-9,15H,10-11H2,1H3,(H,23,24)
InChIKeyTVYZIKGAJRDPJC-UHFFFAOYSA-N
MW390.27 g/mol
LogP4.61
Rot. Bonds4

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

benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2879493) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2879493
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Namebenzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2Cl)CC(=O)N1
InChIInChI=1S/C20H17Cl2NO3/c1-12-18(20(25)26-11-13-6-3-2-4-7-13)15(10-17(24)23-12)14-8-5-9-16(21)19(14)22/h2-9,15H,10-11H2,1H3,(H,23,24)
InChIKeyTVYZIKGAJRDPJC-UHFFFAOYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2879493) is benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2Cl)CC(=O)N1.
What is the InChIKey of benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is TVYZIKGAJRDPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-12-18(20(25)26-11-13-6-3-2-4-7-13)15(10-17(24)23-12)14-8-5-9-16(21)19(14)22/h2-9,15H,10-11H2,1H3,(H,23,24).
What are the key properties of benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 390.27 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2879493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).