4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol

C22H16Br2N2O2 — CID 135929396

IUPAC4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol
SMILESCc1cc2nc(-c3cc(Br)ccc3O)c(-c3cc(Br)ccc3O)nc2cc1C
InChIInChI=1S/C22H16Br2N2O2/c1-11-7-17-18(8-12(11)2)26-22(16-10-14(24)4-6-20(16)28)21(25-17)15-9-13(23)3-5-19(15)27/h3-10,27-28H,1-2H3
InChIKeyWLQMBQKHRGZFRI-UHFFFAOYSA-N
MW500.19 g/mol
LogP6.52
Rot. Bonds2

About 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol

4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol (PubChem CID 135929396) has the molecular formula C22H16Br2N2O2 and a molecular weight of 500.19 g/mol. Its IUPAC name is 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol
PubChem CID135929396
Molecular FormulaC22H16Br2N2O2
Molecular Weight500.19 g/mol
Exact Mass497.96
IUPAC Name4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol
SMILESCc1cc2nc(-c3cc(Br)ccc3O)c(-c3cc(Br)ccc3O)nc2cc1C
InChIInChI=1S/C22H16Br2N2O2/c1-11-7-17-18(8-12(11)2)26-22(16-10-14(24)4-6-20(16)28)21(25-17)15-9-13(23)3-5-19(15)27/h3-10,27-28H,1-2H3
InChIKeyWLQMBQKHRGZFRI-UHFFFAOYSA-N
XLogP6.52
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.19
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_66_E(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol (CID 135929396) is 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol is Cc1cc2nc(-c3cc(Br)ccc3O)c(-c3cc(Br)ccc3O)nc2cc1C.
What is the InChIKey of 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol?
The InChIKey is WLQMBQKHRGZFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2O2/c1-11-7-17-18(8-12(11)2)26-22(16-10-14(24)4-6-20(16)28)21(25-17)15-9-13(23)3-5-19(15)27/h3-10,27-28H,1-2H3.
What are the key properties of 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol?
4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol has a molecular weight of 500.19 g/mol, XLogP of 6.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(5-bromo-2-hydroxyphenyl)-6,7-dimethylquinoxalin-2-yl]phenol is sourced from PubChem (CID 135929396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).