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

C17H17BrO3 — CID 61097278

IUPAC7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCOc1ccc(C(Br)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H17BrO3/c1-19-14-6-3-12(4-7-14)17(18)13-5-8-15-16(11-13)21-10-2-9-20-15/h3-8,11,17H,2,9-10H2,1H3
InChIKeyZITQMBFEFLLVKO-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.34
Rot. Bonds3

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

7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 61097278) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID61097278
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCOc1ccc(C(Br)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H17BrO3/c1-19-14-6-3-12(4-7-14)17(18)13-5-8-15-16(11-13)21-10-2-9-20-15/h3-8,11,17H,2,9-10H2,1H3
InChIKeyZITQMBFEFLLVKO-UHFFFAOYSA-N
XLogP4.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
5-[bromo-(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63437562
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
6-[chloro-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61085686
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80538784
6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 62920915

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 61097278) is 7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is COc1ccc(C(Br)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is ZITQMBFEFLLVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-19-14-6-3-12(4-7-14)17(18)13-5-8-15-16(11-13)21-10-2-9-20-15/h3-8,11,17H,2,9-10H2,1H3.
What are the key properties of 7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 349.22 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 61097278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).