3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol

C32H26Br2O6 — CID 161069952

IUPAC3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol
SMILESBrc1ccc2c(c1)C=Cc1cc(Br)ccc1O2.OCCOc1ccc2c(c1)C=Cc1cc(OCCO)ccc1O2
InChIInChI=1S/C18H18O5.C14H8Br2O/c19-7-9-21-15-3-5-17-13(11-15)1-2-14-12-16(22-10-8-20)4-6-18(14)23-17;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)17-13/h1-6,11-12,19-20H,7-10H2;1-8H
InChIKeyUENIOOAUXMRTFZ-UHFFFAOYSA-N
MW666.36 g/mol
LogP8.19
Rot. Bonds6

About 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol

3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol (PubChem CID 161069952) has the molecular formula C32H26Br2O6 and a molecular weight of 666.36 g/mol. Its IUPAC name is 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol.

Molecular Properties

Compound Name3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol
PubChem CID161069952
Molecular FormulaC32H26Br2O6
Molecular Weight666.36 g/mol
Exact Mass664.01
IUPAC Name3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol
SMILESBrc1ccc2c(c1)C=Cc1cc(Br)ccc1O2.OCCOc1ccc2c(c1)C=Cc1cc(OCCO)ccc1O2
InChIInChI=1S/C18H18O5.C14H8Br2O/c19-7-9-21-15-3-5-17-13(11-15)1-2-14-12-16(22-10-8-20)4-6-18(14)23-17;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)17-13/h1-6,11-12,19-20H,7-10H2;1-8H
InChIKeyUENIOOAUXMRTFZ-UHFFFAOYSA-N
XLogP8.19
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.36
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 125479638
CID 162335780
CID 162335780
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CID 23090761
2-[4,6-dibromo-1-[4,6-dibromo-2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 155589383
2-[4-(6-bromo-1H-benzimidazol-2-yl)phenoxy]ethanol
CID 103597094
2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol
CID 18751421
2-[(6-bromo-3-pyridinyl)oxy]ethanol
CID 86643980
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
6-(2-hydroxyethoxy)chromen-2-one
CID 89388659
3-[7-(3-hydroxypropoxy)naphthalen-2-yl]oxypropan-1-ol
CID 118363614

Frequently Asked Questions

What is the IUPAC name of 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol?
The IUPAC name of 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol (CID 161069952) is 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol.
What is the SMILES notation for 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol?
The canonical SMILES for 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol is Brc1ccc2c(c1)C=Cc1cc(Br)ccc1O2.OCCOc1ccc2c(c1)C=Cc1cc(OCCO)ccc1O2.
What is the InChIKey of 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol?
The InChIKey is UENIOOAUXMRTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5.C14H8Br2O/c19-7-9-21-15-3-5-17-13(11-15)1-2-14-12-16(22-10-8-20)4-6-18(14)23-17;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)17-13/h1-6,11-12,19-20H,7-10H2;1-8H.
What are the key properties of 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol?
3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol has a molecular weight of 666.36 g/mol, XLogP of 8.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromobenzo[b][1]benzoxepine;2-[3-(2-hydroxyethoxy)benzo[b][1]benzoxepin-8-yl]oxyethanol is sourced from PubChem (CID 161069952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).