8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine

C16H13BrCl2O2 — CID 63432857

IUPAC8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Cl)c1ccc(Br)cc1)OCCCO2
InChIInChI=1S/C16H13BrCl2O2/c17-11-4-2-10(3-5-11)16(19)12-8-14-15(9-13(12)18)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7H2
InChIKeySHKDVESOZZUZOV-UHFFFAOYSA-N
MW388.09 g/mol
LogP5.59
Rot. Bonds2

About 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine

8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63432857) has the molecular formula C16H13BrCl2O2 and a molecular weight of 388.09 g/mol. Its IUPAC name is 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63432857
Molecular FormulaC16H13BrCl2O2
Molecular Weight388.09 g/mol
Exact Mass385.95
IUPAC Name8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Cl)c1ccc(Br)cc1)OCCCO2
InChIInChI=1S/C16H13BrCl2O2/c17-11-4-2-10(3-5-11)16(19)12-8-14-15(9-13(12)18)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7H2
InChIKeySHKDVESOZZUZOV-UHFFFAOYSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.09
LogP ≤ 55.59
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

7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684548
7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 114021610
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63436635
7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432946
(3-bromophenyl)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 61080813
7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429585
8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 79999400
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 43152834
6-chloro-7-[chloro-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432735

Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine (CID 63432857) is 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine is Clc1cc2c(cc1C(Cl)c1ccc(Br)cc1)OCCCO2.
What is the InChIKey of 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is SHKDVESOZZUZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O2/c17-11-4-2-10(3-5-11)16(19)12-8-14-15(9-13(12)18)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7H2.
What are the key properties of 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 388.09 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63432857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).