3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran

C15H16Br2O3 — CID 104662353

IUPAC3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran
SMILESCOCCOc1ccc(C(Br)c2ccoc2C)cc1Br
InChIInChI=1S/C15H16Br2O3/c1-10-12(5-6-19-10)15(17)11-3-4-14(13(16)9-11)20-8-7-18-2/h3-6,9,15H,7-8H2,1-2H3
InChIKeyYAHDVRTUVLYNFC-UHFFFAOYSA-N
MW404.10 g/mol
LogP4.86
Rot. Bonds6

About 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran

3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran (PubChem CID 104662353) has the molecular formula C15H16Br2O3 and a molecular weight of 404.10 g/mol. Its IUPAC name is 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran.

Molecular Properties

Compound Name3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran
PubChem CID104662353
Molecular FormulaC15H16Br2O3
Molecular Weight404.10 g/mol
Exact Mass401.95
IUPAC Name3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran
SMILESCOCCOc1ccc(C(Br)c2ccoc2C)cc1Br
InChIInChI=1S/C15H16Br2O3/c1-10-12(5-6-19-10)15(17)11-3-4-14(13(16)9-11)20-8-7-18-2/h3-6,9,15H,7-8H2,1-2H3
InChIKeyYAHDVRTUVLYNFC-UHFFFAOYSA-N
XLogP4.86
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(1-bromo-2,2-difluoroethyl)-1-(2-methoxyethoxy)benzene
CID 103514667
[3-bromo-4-(2-methoxyethoxy)phenyl]-(3-methylfuran-2-yl)methanamine
CID 104658151
N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine
CID 104658044
2-bromo-4-[bromo-(3-chlorophenyl)methyl]-1-(2-methoxyethoxy)benzene
CID 104662297
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol
CID 104661341
[3-bromo-4-(2-methoxyethoxy)phenyl]-(2-fluorophenyl)methanol
CID 104661372
[2-(2-methoxyethoxy)phenyl]-(2-methylfuran-3-yl)methanol
CID 104789530
(3-bromo-4-methoxyphenyl)-(2-methylfuran-3-yl)methanol
CID 61100656
(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol
CID 104663507
2-bromo-4-(1-bromopentyl)-1-(2-methoxyethoxy)benzene
CID 104662326
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine
CID 104658275

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran?
The IUPAC name of 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran (CID 104662353) is 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran.
What is the SMILES notation for 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran?
The canonical SMILES for 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran is COCCOc1ccc(C(Br)c2ccoc2C)cc1Br.
What is the InChIKey of 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran?
The InChIKey is YAHDVRTUVLYNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2O3/c1-10-12(5-6-19-10)15(17)11-3-4-14(13(16)9-11)20-8-7-18-2/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran?
3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran has a molecular weight of 404.10 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran is sourced from PubChem (CID 104662353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).