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

C14H11Br3O5 — CID 52942247

IUPAC3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
SMILESOc1cc(Br)c(COCc2cc(O)c(O)c(Br)c2Br)cc1O
InChIInChI=1S/C14H11Br3O5/c15-8-3-10(19)9(18)1-6(8)4-22-5-7-2-11(20)14(21)13(17)12(7)16/h1-3,18-21H,4-5H2
InChIKeyCFWIAMPRQNGELY-UHFFFAOYSA-N
MW498.95 g/mol
LogP4.51
Rot. Bonds4

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

3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol (PubChem CID 52942247) has the molecular formula C14H11Br3O5 and a molecular weight of 498.95 g/mol. Its IUPAC name is 3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
PubChem CID52942247
Molecular FormulaC14H11Br3O5
Molecular Weight498.95 g/mol
Exact Mass495.82
IUPAC Name3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
SMILESOc1cc(Br)c(COCc2cc(O)c(O)c(Br)c2Br)cc1O
InChIInChI=1S/C14H11Br3O5/c15-8-3-10(19)9(18)1-6(8)4-22-5-7-2-11(20)14(21)13(17)12(7)16/h1-3,18-21H,4-5H2
InChIKeyCFWIAMPRQNGELY-UHFFFAOYSA-N
XLogP4.51
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 54.51
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-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol (CID 52942247) is 3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol is Oc1cc(Br)c(COCc2cc(O)c(O)c(Br)c2Br)cc1O.
What is the InChIKey of 3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
The InChIKey is CFWIAMPRQNGELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3O5/c15-8-3-10(19)9(18)1-6(8)4-22-5-7-2-11(20)14(21)13(17)12(7)16/h1-3,18-21H,4-5H2.
What are the key properties of 3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
3,4-dibromo-5-[(2-bromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol has a molecular weight of 498.95 g/mol, XLogP of 4.51, 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-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol is sourced from PubChem (CID 52942247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).