ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C17H20BrNO5 — CID 2866533

IUPACethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)CC1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C17H20BrNO5/c1-5-24-17(21)16-9(2)19-15(20)7-11(16)10-6-13(22-3)14(23-4)8-12(10)18/h6,8,11H,5,7H2,1-4H3,(H,19,20)
InChIKeySPTYXSCPYMRLLO-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.91
Rot. Bonds5

About ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2866533) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2866533
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Nameethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)CC1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C17H20BrNO5/c1-5-24-17(21)16-9(2)19-15(20)7-11(16)10-6-13(22-3)14(23-4)8-12(10)18/h6,8,11H,5,7H2,1-4H3,(H,19,20)
InChIKeySPTYXSCPYMRLLO-UHFFFAOYSA-N
XLogP2.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2866533) is ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)CC1c1cc(OC)c(OC)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is SPTYXSCPYMRLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-5-24-17(21)16-9(2)19-15(20)7-11(16)10-6-13(22-3)14(23-4)8-12(10)18/h6,8,11H,5,7H2,1-4H3,(H,19,20).
What are the key properties of ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 398.25 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2866533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).