6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

C17H17BrO3 — CID 61096093

IUPAC6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cccc(CC(Br)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H17BrO3/c1-19-14-4-2-3-12(9-14)10-15(18)13-5-6-16-17(11-13)21-8-7-20-16/h2-6,9,11,15H,7-8,10H2,1H3
InChIKeyVRCWRDPVSYXLOR-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.15
Rot. Bonds4

About 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 61096093) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID61096093
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cccc(CC(Br)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H17BrO3/c1-19-14-4-2-3-12(9-14)10-15(18)13-5-6-16-17(11-13)21-8-7-20-16/h2-6,9,11,15H,7-8,10H2,1H3
InChIKeyVRCWRDPVSYXLOR-UHFFFAOYSA-N
XLogP4.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.15
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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methoxyphenyl)ethanol
CID 61087862
6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63438440
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437541
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene
CID 55224846
2-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-chlorobenzene
CID 107993414
1-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-fluorobenzene
CID 55224466
1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene
CID 63438806
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805

Frequently Asked Questions

What is the IUPAC name of 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (CID 61096093) is 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is COc1cccc(CC(Br)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VRCWRDPVSYXLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-19-14-4-2-3-12(9-14)10-15(18)13-5-6-16-17(11-13)21-8-7-20-16/h2-6,9,11,15H,7-8,10H2,1H3.
What are the key properties of 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 349.22 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 61096093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).