7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine

C17H24Br2O2 — CID 63441375

IUPAC7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCCCC(CC)C(Br)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C17H24Br2O2/c1-3-5-7-12(4-2)17(19)13-10-15-16(11-14(13)18)21-9-6-8-20-15/h10-12,17H,3-9H2,1-2H3
InChIKeySQPRUPHFXPLMLM-UHFFFAOYSA-N
MW420.19 g/mol
LogP6.26
Rot. Bonds6

About 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63441375) has the molecular formula C17H24Br2O2 and a molecular weight of 420.19 g/mol. Its IUPAC name is 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63441375
Molecular FormulaC17H24Br2O2
Molecular Weight420.19 g/mol
Exact Mass418.01
IUPAC Name7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCCCC(CC)C(Br)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C17H24Br2O2/c1-3-5-7-12(4-2)17(19)13-10-15-16(11-14(13)18)21-9-6-8-20-15/h10-12,17H,3-9H2,1-2H3
InChIKeySQPRUPHFXPLMLM-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.19
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine
CID 43330349
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447948
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine
CID 43486257
7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 66477143
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-amine
CID 114874205
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine
CID 114752364
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine
CID 43497425

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 63441375) is 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine is CCCCC(CC)C(Br)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is SQPRUPHFXPLMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2O2/c1-3-5-7-12(4-2)17(19)13-10-15-16(11-14(13)18)21-9-6-8-20-15/h10-12,17H,3-9H2,1-2H3.
What are the key properties of 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 420.19 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63441375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).