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

C14H10Br4O5 — CID 10053921

IUPAC3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
SMILESOc1cc(COCc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
InChIInChI=1S/C14H10Br4O5/c15-9-5(1-7(19)13(21)11(9)17)3-23-4-6-2-8(20)14(22)12(18)10(6)16/h1-2,19-22H,3-4H2
InChIKeyNVINDBOUFPDPNZ-UHFFFAOYSA-N
MW577.85 g/mol
LogP5.28
Rot. Bonds4

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

3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol (PubChem CID 10053921) has the molecular formula C14H10Br4O5 and a molecular weight of 577.85 g/mol. Its IUPAC name is 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
PubChem CID10053921
Molecular FormulaC14H10Br4O5
Molecular Weight577.85 g/mol
Exact Mass573.73
IUPAC Name3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
SMILESOc1cc(COCc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
InChIInChI=1S/C14H10Br4O5/c15-9-5(1-7(19)13(21)11(9)17)3-23-4-6-2-8(20)14(22)12(18)10(6)16/h1-2,19-22H,3-4H2
InChIKeyNVINDBOUFPDPNZ-UHFFFAOYSA-N
XLogP5.28
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.85
LogP ≤ 55.28
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-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol (CID 10053921) is 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol is Oc1cc(COCc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O.
What is the InChIKey of 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
The InChIKey is NVINDBOUFPDPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br4O5/c15-9-5(1-7(19)13(21)11(9)17)3-23-4-6-2-8(20)14(22)12(18)10(6)16/h1-2,19-22H,3-4H2.
What are the key properties of 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol has a molecular weight of 577.85 g/mol, XLogP of 5.28, 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-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol is sourced from PubChem (CID 10053921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).