6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C17H16BrClO2 — CID 63433203

IUPAC6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C(Cl)c2cc3c(cc2Br)OCCO3)c(C)c1
InChIInChI=1S/C17H16BrClO2/c1-10-3-4-12(11(2)7-10)17(19)13-8-15-16(9-14(13)18)21-6-5-20-15/h3-4,7-9,17H,5-6H2,1-2H3
InChIKeyYARJYJKEMCEDKJ-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.17
Rot. Bonds2

About 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63433203) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63433203
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C(Cl)c2cc3c(cc2Br)OCCO3)c(C)c1
InChIInChI=1S/C17H16BrClO2/c1-10-3-4-12(11(2)7-10)17(19)13-8-15-16(9-14(13)18)21-6-5-20-15/h3-4,7-9,17H,5-6H2,1-2H3
InChIKeyYARJYJKEMCEDKJ-UHFFFAOYSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.17
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-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335
1,4-dibromo-2-[chloro-(2,4-dimethylphenyl)methyl]benzene
CID 63429818
1-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,4-dimethylbenzene
CID 114024870
1-bromo-2-[chloro-(2,4-dimethylphenyl)methyl]-4,5-dimethoxybenzene
CID 63432395
6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107099079
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dimethylphenyl)methanamine
CID 43330439
6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114822442
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 55198333
7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79808947
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
5-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429922

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63433203) is 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(C(Cl)c2cc3c(cc2Br)OCCO3)c(C)c1.
What is the InChIKey of 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YARJYJKEMCEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-10-3-4-12(11(2)7-10)17(19)13-8-15-16(9-14(13)18)21-6-5-20-15/h3-4,7-9,17H,5-6H2,1-2H3.
What are the key properties of 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 367.67 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63433203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).