bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

C23H24BrNO6 — CID 54048583

IUPACbis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC=C)C1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C23H24BrNO6/c1-6-8-28-22(26)19-13(3)25(5)14(4)20(23(27)29-9-7-2)21(19)15-10-17-18(11-16(15)24)31-12-30-17/h6-7,10-11,21H,1-2,8-9,12H2,3-5H3
InChIKeyLRGVYCKKPRWTBC-UHFFFAOYSA-N
MW490.35 g/mol
LogP4.21
Rot. Bonds7

About bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 54048583) has the molecular formula C23H24BrNO6 and a molecular weight of 490.35 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID54048583
Molecular FormulaC23H24BrNO6
Molecular Weight490.35 g/mol
Exact Mass489.08
IUPAC Namebis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC=C)C1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C23H24BrNO6/c1-6-8-28-22(26)19-13(3)25(5)14(4)20(23(27)29-9-7-2)21(19)15-10-17-18(11-16(15)24)31-12-30-17/h6-7,10-11,21H,1-2,8-9,12H2,3-5H3
InChIKeyLRGVYCKKPRWTBC-UHFFFAOYSA-N
XLogP4.21
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122653
ethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 648797
diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1094567
butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2055227
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099442
ethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 142163430
2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3415240
2-ethylsulfanylethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060723
prop-2-enyl (6S)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7108799
prop-2-enyl 6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864799
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103056
2-ethylsulfanylethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863706

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (CID 54048583) is bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC=C)C1c1cc2c(cc1Br)OCO2.
What is the InChIKey of bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is LRGVYCKKPRWTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO6/c1-6-8-28-22(26)19-13(3)25(5)14(4)20(23(27)29-9-7-2)21(19)15-10-17-18(11-16(15)24)31-12-30-17/h6-7,10-11,21H,1-2,8-9,12H2,3-5H3.
What are the key properties of bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 490.35 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 54048583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).