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

C19H15BrO5 — CID 57396772

IUPAC4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)cc1
InChIInChI=1S/C19H15BrO5/c20-15-8-14(17(24)9-18(15)25)19(10-1-3-11(21)4-2-10)13-6-5-12(22)7-16(13)23/h1-9,19,21-25H
InChIKeyCNTUMGUCPXXURE-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.16
Rot. Bonds3

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

4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol (PubChem CID 57396772) has the molecular formula C19H15BrO5 and a molecular weight of 403.23 g/mol. Its IUPAC name is 4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol
PubChem CID57396772
Molecular FormulaC19H15BrO5
Molecular Weight403.23 g/mol
Exact Mass402.01
IUPAC Name4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)cc1
InChIInChI=1S/C19H15BrO5/c20-15-8-14(17(24)9-18(15)25)19(10-1-3-11(21)4-2-10)13-6-5-12(22)7-16(13)23/h1-9,19,21-25H
InChIKeyCNTUMGUCPXXURE-UHFFFAOYSA-N
XLogP4.16
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol?
The IUPAC name of 4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol (CID 57396772) is 4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol is Oc1ccc(C(c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)cc1.
What is the InChIKey of 4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol?
The InChIKey is CNTUMGUCPXXURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO5/c20-15-8-14(17(24)9-18(15)25)19(10-1-3-11(21)4-2-10)13-6-5-12(22)7-16(13)23/h1-9,19,21-25H.
What are the key properties of 4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol?
4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol has a molecular weight of 403.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol is sourced from PubChem (CID 57396772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).