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

C18H19Br3O5 — CID 53371737

IUPAC3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol
SMILESCCCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C18H19Br3O5/c1-2-3-4-26-8-10-7-13(23)17(24)15(20)11(10)5-9-6-12(22)18(25)16(21)14(9)19/h6-7,22-25H,2-5,8H2,1H3
InChIKeyCINAPDHASDEDBY-UHFFFAOYSA-N
MW555.06 g/mol
LogP5.70
Rot. Bonds7

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

3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol (PubChem CID 53371737) has the molecular formula C18H19Br3O5 and a molecular weight of 555.06 g/mol. Its IUPAC name is 3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol
PubChem CID53371737
Molecular FormulaC18H19Br3O5
Molecular Weight555.06 g/mol
Exact Mass551.88
IUPAC Name3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol
SMILESCCCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C18H19Br3O5/c1-2-3-4-26-8-10-7-13(23)17(24)15(20)11(10)5-9-6-12(22)18(25)16(21)14(9)19/h6-7,22-25H,2-5,8H2,1H3
InChIKeyCINAPDHASDEDBY-UHFFFAOYSA-N
XLogP5.70
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 55.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol (CID 53371737) is 3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol is CCCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol?
The InChIKey is CINAPDHASDEDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br3O5/c1-2-3-4-26-8-10-7-13(23)17(24)15(20)11(10)5-9-6-12(22)18(25)16(21)14(9)19/h6-7,22-25H,2-5,8H2,1H3.
What are the key properties of 3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol?
3,4-dibromo-5-[[2-bromo-6-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol has a molecular weight of 555.06 g/mol, XLogP of 5.70, 7 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-(butoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol is sourced from PubChem (CID 53371737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).