3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol

C15H13Br3O5 — CID 102580525

IUPAC3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol
SMILESCCOc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C15H13Br3O5/c1-2-23-10-5-9(20)14(21)12(17)7(10)3-6-4-8(19)15(22)13(18)11(6)16/h4-5,19-22H,2-3H2,1H3
InChIKeyIJAOUDGXJVZWCJ-UHFFFAOYSA-N
MW512.98 g/mol
LogP4.79
Rot. Bonds4

About 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol

3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol (PubChem CID 102580525) has the molecular formula C15H13Br3O5 and a molecular weight of 512.98 g/mol. Its IUPAC name is 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol
PubChem CID102580525
Molecular FormulaC15H13Br3O5
Molecular Weight512.98 g/mol
Exact Mass509.83
IUPAC Name3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol
SMILESCCOc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C15H13Br3O5/c1-2-23-10-5-9(20)14(21)12(17)7(10)3-6-4-8(19)15(22)13(18)11(6)16/h4-5,19-22H,2-3H2,1H3
InChIKeyIJAOUDGXJVZWCJ-UHFFFAOYSA-N
XLogP4.79
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.98
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol (CID 102580525) is 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol is CCOc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol?
The InChIKey is IJAOUDGXJVZWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3O5/c1-2-23-10-5-9(20)14(21)12(17)7(10)3-6-4-8(19)15(22)13(18)11(6)16/h4-5,19-22H,2-3H2,1H3.
What are the key properties of 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol?
3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol has a molecular weight of 512.98 g/mol, XLogP of 4.79, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol is sourced from PubChem (CID 102580525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).