3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol

C17H17Br3O5 — CID 53371735

IUPAC3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol
SMILESCCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C17H17Br3O5/c1-2-3-25-7-9-6-12(22)16(23)14(19)10(9)4-8-5-11(21)17(24)15(20)13(8)18/h5-6,21-24H,2-4,7H2,1H3
InChIKeyMELDVKZTKCUOTK-UHFFFAOYSA-N
MW541.03 g/mol
LogP5.31
Rot. Bonds6

About 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol

3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol (PubChem CID 53371735) has the molecular formula C17H17Br3O5 and a molecular weight of 541.03 g/mol. Its IUPAC name is 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol
PubChem CID53371735
Molecular FormulaC17H17Br3O5
Molecular Weight541.03 g/mol
Exact Mass537.86
IUPAC Name3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol
SMILESCCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C17H17Br3O5/c1-2-3-25-7-9-6-12(22)16(23)14(19)10(9)4-8-5-11(21)17(24)15(20)13(8)18/h5-6,21-24H,2-4,7H2,1H3
InChIKeyMELDVKZTKCUOTK-UHFFFAOYSA-N
XLogP5.31
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol (CID 53371735) is 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol is CCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol?
The InChIKey is MELDVKZTKCUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br3O5/c1-2-3-25-7-9-6-12(22)16(23)14(19)10(9)4-8-5-11(21)17(24)15(20)13(8)18/h5-6,21-24H,2-4,7H2,1H3.
What are the key properties of 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol?
3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol has a molecular weight of 541.03 g/mol, XLogP of 5.31, 6 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-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol is sourced from PubChem (CID 53371735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).