[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H13BrO5 — CID 29349523

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H13BrO5/c17-15-7-5-11(22-15)6-8-16(18)20-10-12-9-19-13-3-1-2-4-14(13)21-12/h1-8,12H,9-10H2/b8-6+/t12-/m0/s1
InChIKeyGOPZYIJCMXMKAR-WMADIVHISA-N
MW365.18 g/mol
LogP3.44
Rot. Bonds4

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 29349523) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID29349523
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H13BrO5/c17-15-7-5-11(22-15)6-8-16(18)20-10-12-9-19-13-3-1-2-4-14(13)21-12/h1-8,12H,9-10H2/b8-6+/t12-/m0/s1
InChIKeyGOPZYIJCMXMKAR-WMADIVHISA-N
XLogP3.44
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate 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

2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7434232
ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate
CID 141377098
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7434280
(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3879705
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7433298
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
CID 84617965
(3S)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7038441

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 29349523) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(Br)o1)OC[C@@H]1COc2ccccc2O1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is GOPZYIJCMXMKAR-WMADIVHISA-N. The full InChI is InChI=1S/C16H13BrO5/c17-15-7-5-11(22-15)6-8-16(18)20-10-12-9-19-13-3-1-2-4-14(13)21-12/h1-8,12H,9-10H2/b8-6+/t12-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 365.18 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 29349523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).