2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol

C20H10Br2N2O4 — CID 142681394

IUPAC2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol
SMILESOc1cc(-c2nc3cc(Br)ccc3o2)c(O)cc1-c1nc2cc(Br)ccc2o1
InChIInChI=1S/C20H10Br2N2O4/c21-9-1-3-17-13(5-9)23-19(27-17)11-7-16(26)12(8-15(11)25)20-24-14-6-10(22)2-4-18(14)28-20/h1-8,25-26H
InChIKeyNXDVSVYBGYJKMK-UHFFFAOYSA-N
MW502.12 g/mol
LogP6.24
Rot. Bonds2

About 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol

2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol (PubChem CID 142681394) has the molecular formula C20H10Br2N2O4 and a molecular weight of 502.12 g/mol. Its IUPAC name is 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol
PubChem CID142681394
Molecular FormulaC20H10Br2N2O4
Molecular Weight502.12 g/mol
Exact Mass499.90
IUPAC Name2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol
SMILESOc1cc(-c2nc3cc(Br)ccc3o2)c(O)cc1-c1nc2cc(Br)ccc2o1
InChIInChI=1S/C20H10Br2N2O4/c21-9-1-3-17-13(5-9)23-19(27-17)11-7-16(26)12(8-15(11)25)20-24-14-6-10(22)2-4-18(14)28-20/h1-8,25-26H
InChIKeyNXDVSVYBGYJKMK-UHFFFAOYSA-N
XLogP6.24
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.12
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(5-bromo-2-chlorophenyl)-1,3-benzoxazole
CID 169336838
2-amino-6-(5-bromo-1,3-benzoxazol-2-yl)phenol
CID 136712813
2-(5-bromo-1,3-benzoxazol-2-yl)quinolin-8-ol
CID 136845184
5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine
CID 114003786
2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 157482621
2-(5-bromo-2-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 69068751
2-(5-bromo-2-chlorophenyl)-5-methyl-1,3-benzoxazole
CID 17307933
4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
CID 63539691
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole
CID 95910359
2-(4-bromo-2-fluorophenyl)-5-phenyl-1,3-benzoxazole
CID 95910362
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
CID 172609477

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol?
The IUPAC name of 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol (CID 142681394) is 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol?
The canonical SMILES for 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol is Oc1cc(-c2nc3cc(Br)ccc3o2)c(O)cc1-c1nc2cc(Br)ccc2o1.
What is the InChIKey of 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol?
The InChIKey is NXDVSVYBGYJKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2N2O4/c21-9-1-3-17-13(5-9)23-19(27-17)11-7-16(26)12(8-15(11)25)20-24-14-6-10(22)2-4-18(14)28-20/h1-8,25-26H.
What are the key properties of 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol?
2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol has a molecular weight of 502.12 g/mol, XLogP of 6.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol is sourced from PubChem (CID 142681394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).