7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C17H16Br2O2 — CID 63437497

IUPAC7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(Br)ccc1C(Br)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H16Br2O2/c1-11-9-13(18)4-5-14(11)17(19)12-3-6-15-16(10-12)21-8-2-7-20-15/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyRWJLPAZMYUEENQ-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.40
Rot. Bonds2

About 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63437497) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63437497
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(Br)ccc1C(Br)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H16Br2O2/c1-11-9-13(18)4-5-14(11)17(19)12-3-6-15-16(10-12)21-8-2-7-20-15/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyRWJLPAZMYUEENQ-UHFFFAOYSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43629800
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
6-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438944
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438899
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63436931
(4-bromo-2-methylphenyl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 61026459
6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438352
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63437497) is 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Cc1cc(Br)ccc1C(Br)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is RWJLPAZMYUEENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c1-11-9-13(18)4-5-14(11)17(19)12-3-6-15-16(10-12)21-8-2-7-20-15/h3-6,9-10,17H,2,7-8H2,1H3.
What are the key properties of 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 412.12 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63437497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).