bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate

C18H12Br4O6 — CID 66595332

IUPACbis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1cc(Br)cc(Br)c1O)OCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C18H12Br4O6/c19-11-3-9(17(25)13(21)5-11)7-27-15(23)1-2-16(24)28-8-10-4-12(20)6-14(22)18(10)26/h1-6,25-26H,7-8H2/b2-1+
InChIKeyHMVBUCRJXYETAA-OWOJBTEDSA-N
MW643.90 g/mol
LogP5.49
Rot. Bonds6

About bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate

bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate (PubChem CID 66595332) has the molecular formula C18H12Br4O6 and a molecular weight of 643.90 g/mol. Its IUPAC name is bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate
PubChem CID66595332
Molecular FormulaC18H12Br4O6
Molecular Weight643.90 g/mol
Exact Mass639.74
IUPAC Namebis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1cc(Br)cc(Br)c1O)OCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C18H12Br4O6/c19-11-3-9(17(25)13(21)5-11)7-27-15(23)1-2-16(24)28-8-10-4-12(20)6-14(22)18(10)26/h1-6,25-26H,7-8H2/b2-1+
InChIKeyHMVBUCRJXYETAA-OWOJBTEDSA-N
XLogP5.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.90
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate?
The IUPAC name of bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate (CID 66595332) is bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCc1cc(Br)cc(Br)c1O)OCc1cc(Br)cc(Br)c1O.
What is the InChIKey of bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate?
The InChIKey is HMVBUCRJXYETAA-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H12Br4O6/c19-11-3-9(17(25)13(21)5-11)7-27-15(23)1-2-16(24)28-8-10-4-12(20)6-14(22)18(10)26/h1-6,25-26H,7-8H2/b2-1+.
What are the key properties of bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate?
bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate has a molecular weight of 643.90 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 66595332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).