[(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'}

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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).