[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C18H18BrNO4 — CID 55305723

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C18H18BrNO4/c1-4-8-20(9-5-2)16(21)11-23-18(22)17-12(3)14-10-13(19)6-7-15(14)24-17/h4-7,10H,1-2,8-9,11H2,3H3
InChIKeyUCXAWZZZESMJHR-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.86
Rot. Bonds7

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 55305723) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID55305723
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C18H18BrNO4/c1-4-8-20(9-5-2)16(21)11-23-18(22)17-12(3)14-10-13(19)6-7-15(14)24-17/h4-7,10H,1-2,8-9,11H2,3H3
InChIKeyUCXAWZZZESMJHR-UHFFFAOYSA-N
XLogP3.86
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate 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

2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567365
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 39903155
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 40854630
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate
CID 78901773
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4800746
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3458464
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2595674

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 55305723) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is C=CCN(CC=C)C(=O)COC(=O)c1oc2ccc(Br)cc2c1C.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is UCXAWZZZESMJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-4-8-20(9-5-2)16(21)11-23-18(22)17-12(3)14-10-13(19)6-7-15(14)24-17/h4-7,10H,1-2,8-9,11H2,3H3.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55305723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).