(3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate

C24H22Br2O8 — CID 159550520

IUPAC(3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate
SMILESCCOC(=O)c1cc(Br)c2c(c1)OC/C=C\CO2.O=C(O)c1cc(Br)c2c(c1)OC/C=C\CO2
InChIInChI=1S/C13H13BrO4.C11H9BrO4/c1-2-16-13(15)9-7-10(14)12-11(8-9)17-5-3-4-6-18-12;12-8-5-7(11(13)14)6-9-10(8)16-4-2-1-3-15-9/h3-4,7-8H,2,5-6H2,1H3;1-2,5-6H,3-4H2,(H,13,14)/b4-3-;2-1-
InChIKeyMFIFPLFOJVHGEO-WQMAPKSTSA-N
MW598.24 g/mol
LogP5.43
Rot. Bonds3

About (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate

(3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate (PubChem CID 159550520) has the molecular formula C24H22Br2O8 and a molecular weight of 598.24 g/mol. Its IUPAC name is (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate.

Molecular Properties

Compound Name(3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate
PubChem CID159550520
Molecular FormulaC24H22Br2O8
Molecular Weight598.24 g/mol
Exact Mass595.97
IUPAC Name(3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate
SMILESCCOC(=O)c1cc(Br)c2c(c1)OC/C=C\CO2.O=C(O)c1cc(Br)c2c(c1)OC/C=C\CO2
InChIInChI=1S/C13H13BrO4.C11H9BrO4/c1-2-16-13(15)9-7-10(14)12-11(8-9)17-5-3-4-6-18-12;12-8-5-7(11(13)14)6-9-10(8)16-4-2-1-3-15-9/h3-4,7-8H,2,5-6H2,1H3;1-2,5-6H,3-4H2,(H,13,14)/b4-3-;2-1-
InChIKeyMFIFPLFOJVHGEO-WQMAPKSTSA-N
XLogP5.43
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.24
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate?
The IUPAC name of (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate (CID 159550520) is (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate.
What is the SMILES notation for (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate?
The canonical SMILES for (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate is CCOC(=O)c1cc(Br)c2c(c1)OC/C=C\CO2.O=C(O)c1cc(Br)c2c(c1)OC/C=C\CO2.
What is the InChIKey of (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate?
The InChIKey is MFIFPLFOJVHGEO-WQMAPKSTSA-N. The full InChI is InChI=1S/C13H13BrO4.C11H9BrO4/c1-2-16-13(15)9-7-10(14)12-11(8-9)17-5-3-4-6-18-12;12-8-5-7(11(13)14)6-9-10(8)16-4-2-1-3-15-9/h3-4,7-8H,2,5-6H2,1H3;1-2,5-6H,3-4H2,(H,13,14)/b4-3-;2-1-.
What are the key properties of (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate?
(3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate has a molecular weight of 598.24 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate is sourced from PubChem (CID 159550520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).