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

C17H20BrNO5 — CID 2894819

IUPACmethyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOc1cc(C2CC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OC
InChIInChI=1S/C17H20BrNO5/c1-5-24-13-7-10(6-12(18)16(13)22-3)11-8-14(20)19-9(2)15(11)17(21)23-4/h6-7,11H,5,8H2,1-4H3,(H,19,20)
InChIKeyVZAABJAGVCPPNU-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.91
Rot. Bonds5

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

methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2894819) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2894819
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Namemethyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOc1cc(C2CC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OC
InChIInChI=1S/C17H20BrNO5/c1-5-24-13-7-10(6-12(18)16(13)22-3)11-8-14(20)19-9(2)15(11)17(21)23-4/h6-7,11H,5,8H2,1-4H3,(H,19,20)
InChIKeyVZAABJAGVCPPNU-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

Analyze methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate with MolForge

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Related Compounds

methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604
methyl (4R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995605
4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062821
methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846373
3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 94249682
methyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1347807
methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6938952
2-methylpropyl (4S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182813
methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
[(2S)-butan-2-yl] (4R,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98300009
methyl (4S,7S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995586
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736644

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2894819) is methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CCOc1cc(C2CC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OC.
What is the InChIKey of methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is VZAABJAGVCPPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-5-24-13-7-10(6-12(18)16(13)22-3)11-8-14(20)19-9(2)15(11)17(21)23-4/h6-7,11H,5,8H2,1-4H3,(H,19,20).
What are the key properties of methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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 methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2894819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).