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

C16H15Cl2NO3 — CID 129080094

IUPACethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1C
InChIInChI=1S/C16H15Cl2NO3/c1-3-22-16(21)12-8-11(15(20)19-9(12)2)6-10-4-5-13(17)14(18)7-10/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)
InChIKeyVBLSIZIMKLDKDF-UHFFFAOYSA-N
MW340.21 g/mol
LogP3.76
Rot. Bonds4

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

ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 129080094) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID129080094
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Nameethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1C
InChIInChI=1S/C16H15Cl2NO3/c1-3-22-16(21)12-8-11(15(20)19-9(12)2)6-10-4-5-13(17)14(18)7-10/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)
InChIKeyVBLSIZIMKLDKDF-UHFFFAOYSA-N
XLogP3.76
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 129080094) is ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1C.
What is the InChIKey of ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is VBLSIZIMKLDKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-3-22-16(21)12-8-11(15(20)19-9(12)2)6-10-4-5-13(17)14(18)7-10/h4-5,7-8H,3,6H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 340.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 129080094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).