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

C16H16ClNO3 — CID 70690899

IUPACethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2)c(=O)[nH]c1C
InChIInChI=1S/C16H16ClNO3/c1-3-21-16(20)14-9-12(15(19)18-10(14)2)8-11-4-6-13(17)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyBGTWMDIVGHCTPI-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.10
Rot. Bonds4

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

ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 70690899) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID70690899
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2)c(=O)[nH]c1C
InChIInChI=1S/C16H16ClNO3/c1-3-21-16(20)14-9-12(15(19)18-10(14)2)8-11-4-6-13(17)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyBGTWMDIVGHCTPI-UHFFFAOYSA-N
XLogP3.10
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 70690899) is ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(Cc2ccc(Cl)cc2)c(=O)[nH]c1C.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is BGTWMDIVGHCTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-3-21-16(20)14-9-12(15(19)18-10(14)2)8-11-4-6-13(17)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 70690899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).