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

C17H16Br2O2 — CID 63437541

IUPAC7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrc1cccc(CC(Br)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H16Br2O2/c18-14-4-1-3-12(9-14)10-15(19)13-5-6-16-17(11-13)21-8-2-7-20-16/h1,3-6,9,11,15H,2,7-8,10H2
InChIKeyLXJHKOUWYCBVSK-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.29
Rot. Bonds3

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

7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63437541) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63437541
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrc1cccc(CC(Br)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H16Br2O2/c18-14-4-1-3-12(9-14)10-15(19)13-5-6-16-17(11-13)21-8-2-7-20-16/h1,3-6,9,11,15H,2,7-8,10H2
InChIKeyLXJHKOUWYCBVSK-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[1-bromo-2-(3-bromophenyl)ethyl]-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

6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63438440
6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 61096093
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
6-[2-(3-bromophenyl)-1-chloroethyl]-3,4-dihydro-2H-chromene
CID 63435145
4-[1-bromo-2-(3-bromophenyl)ethyl]-1,2-diethylbenzene
CID 115482941
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol
CID 63900962
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
2-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 60616411
4-[1-bromo-2-(3-bromophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63442669

Frequently Asked Questions

What is the IUPAC name of 7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63437541) is 7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine is Brc1cccc(CC(Br)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is LXJHKOUWYCBVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c18-14-4-1-3-12(9-14)10-15(19)13-5-6-16-17(11-13)21-8-2-7-20-16/h1,3-6,9,11,15H,2,7-8,10H2.
What are the key properties of 7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 412.12 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63437541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).