ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate

C15H17BrO5 — CID 141377098

IUPACethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate
SMILESCCOC(=O)C(Br)=C(C)OCC1COc2ccccc2O1
InChIInChI=1S/C15H17BrO5/c1-3-18-15(17)14(16)10(2)19-8-11-9-20-12-6-4-5-7-13(12)21-11/h4-7,11H,3,8-9H2,1-2H3
InChIKeyBOGBBVBKRHAFIB-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate

ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate (PubChem CID 141377098) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate
PubChem CID141377098
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Nameethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate
SMILESCCOC(=O)C(Br)=C(C)OCC1COc2ccccc2O1
InChIInChI=1S/C15H17BrO5/c1-3-18-15(17)14(16)10(2)19-8-11-9-20-12-6-4-5-7-13(12)21-11/h4-7,11H,3,8-9H2,1-2H3
InChIKeyBOGBBVBKRHAFIB-UHFFFAOYSA-N
XLogP3.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 29349523
(6,7-dibromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 144516200
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
CID 84617965
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)benzoic acid
CID 43214838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate?
The IUPAC name of ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate (CID 141377098) is ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate.
What is the SMILES notation for ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate?
The canonical SMILES for ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate is CCOC(=O)C(Br)=C(C)OCC1COc2ccccc2O1.
What is the InChIKey of ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate?
The InChIKey is BOGBBVBKRHAFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-3-18-15(17)14(16)10(2)19-8-11-9-20-12-6-4-5-7-13(12)21-11/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate?
ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate has a molecular weight of 357.20 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate is sourced from PubChem (CID 141377098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).