3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol

C18H19Br3O6 — CID 11169096

IUPAC3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol
SMILESCCOCc1cc(Oc2c(COCC)cc(O)c(O)c2Br)c(O)c(Br)c1Br
InChIInChI=1S/C18H19Br3O6/c1-3-25-7-9-6-12(17(24)14(20)13(9)19)27-18-10(8-26-4-2)5-11(22)16(23)15(18)21/h5-6,22-24H,3-4,7-8H2,1-2H3
InChIKeyIRMPRBPRNSNXMK-UHFFFAOYSA-N
MW571.06 g/mol
LogP5.96
Rot. Bonds8

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

3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol (PubChem CID 11169096) has the molecular formula C18H19Br3O6 and a molecular weight of 571.06 g/mol. Its IUPAC name is 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol
PubChem CID11169096
Molecular FormulaC18H19Br3O6
Molecular Weight571.06 g/mol
Exact Mass567.87
IUPAC Name3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol
SMILESCCOCc1cc(Oc2c(COCC)cc(O)c(O)c2Br)c(O)c(Br)c1Br
InChIInChI=1S/C18H19Br3O6/c1-3-25-7-9-6-12(17(24)14(20)13(9)19)27-18-10(8-26-4-2)5-11(22)16(23)15(18)21/h5-6,22-24H,3-4,7-8H2,1-2H3
InChIKeyIRMPRBPRNSNXMK-UHFFFAOYSA-N
XLogP5.96
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.06
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis(2,3-dibromo-4,5-dihydroxybenzyl) ether
CID 10053921
4,9-Dibromo-1,2,11,12-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-3,10-diol
CID 3001688
3,4-Dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol
CID 53371735
6-Bromo-3-[2,5-Dibromo-6-Hydroxy-3-(Hydroxymethyl)Phenoxy]-4-(Hydroxymethyl)Benzene-1,2-Diol
CID 10553876
4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 118720094
4-Bromo-2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 145963896
1,3-Dibromo-5-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]-2,4,6-trimethoxybenzene
CID 23426698
[3-Bromo-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methanol
CID 46863469
3,4-Dibromo-5-(2-bromo-6-(butoxymethyl)-3,4-dihydroxybenzyl)benzene-1,2-diol
CID 53371737
4-bromo-2-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-6-methoxyphenol
CID 137638699
3,4-Dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl] methyl]benzene-1,2-diol
CID 11293865
Alcalinaphenol E
CID 16099553

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol?
The IUPAC name of 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol (CID 11169096) is 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol.
What is the SMILES notation for 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol?
The canonical SMILES for 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol is CCOCc1cc(Oc2c(COCC)cc(O)c(O)c2Br)c(O)c(Br)c1Br.
What is the InChIKey of 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol?
The InChIKey is IRMPRBPRNSNXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br3O6/c1-3-25-7-9-6-12(17(24)14(20)13(9)19)27-18-10(8-26-4-2)5-11(22)16(23)15(18)21/h5-6,22-24H,3-4,7-8H2,1-2H3.
What are the key properties of 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol?
3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol has a molecular weight of 571.06 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol is sourced from PubChem (CID 11169096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).