7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

C16H13BrCl2O2 — CID 63436635

IUPAC7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Cl)Cc1ccc(Br)cc1)OCCO2
InChIInChI=1S/C16H13BrCl2O2/c17-11-3-1-10(2-4-11)7-13(18)12-8-15-16(9-14(12)19)21-6-5-20-15/h1-4,8-9,13H,5-7H2
InChIKeyDJOCSNHGVGIZQD-UHFFFAOYSA-N
MW388.09 g/mol
LogP5.40
Rot. Bonds3

About 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 63436635) has the molecular formula C16H13BrCl2O2 and a molecular weight of 388.09 g/mol. Its IUPAC name is 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID63436635
Molecular FormulaC16H13BrCl2O2
Molecular Weight388.09 g/mol
Exact Mass385.95
IUPAC Name7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Cl)Cc1ccc(Br)cc1)OCCO2
InChIInChI=1S/C16H13BrCl2O2/c17-11-3-1-10(2-4-11)7-13(18)12-8-15-16(9-14(12)19)21-6-5-20-15/h1-4,8-9,13H,5-7H2
InChIKeyDJOCSNHGVGIZQD-UHFFFAOYSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.09
LogP ≤ 55.40
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

6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433024
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
6-chloro-7-[chloro-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432735
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 114021610
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
2-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-1-methylbenzene
CID 82891112
4-bromo-2-chloro-1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 63543034
6-chloro-7-[chloro-(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086051
7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444788
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 79084025

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 63436635) is 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is Clc1cc2c(cc1C(Cl)Cc1ccc(Br)cc1)OCCO2.
What is the InChIKey of 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DJOCSNHGVGIZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O2/c17-11-3-1-10(2-4-11)7-13(18)12-8-15-16(9-14(12)19)21-6-5-20-15/h1-4,8-9,13H,5-7H2.
What are the key properties of 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 388.09 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63436635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).