2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran

C17H16Br2O2 — CID 63442871

IUPAC2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCCOc1ccc(Br)cc1C(Br)C1Cc2ccccc2O1
InChIInChI=1S/C17H16Br2O2/c1-2-20-15-8-7-12(18)10-13(15)17(19)16-9-11-5-3-4-6-14(11)21-16/h3-8,10,16-17H,2,9H2,1H3
InChIKeyPBVXKHUWCAADRZ-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.29
Rot. Bonds4

About 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran

2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 63442871) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID63442871
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCCOc1ccc(Br)cc1C(Br)C1Cc2ccccc2O1
InChIInChI=1S/C17H16Br2O2/c1-2-20-15-8-7-12(18)10-13(15)17(19)16-9-11-5-3-4-6-14(11)21-16/h3-8,10,16-17H,2,9H2,1H3
InChIKeyPBVXKHUWCAADRZ-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.29
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-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395777
2-[bromo-(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63437355
4-bromo-2-[bromo(cyclopropyl)methyl]-1-ethoxybenzene
CID 63442485
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63435532
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442838
3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane
CID 65157879
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 79730864
2-[bromo(phenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61084687
5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442832
4-bromo-2-(1-bromo-2-phenylethyl)-1-ethoxybenzene
CID 63443048
5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid
CID 66364945
2,3-dihydro-1-benzofuran-2-yl-(2-propoxyphenyl)methanol
CID 104659715

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 63442871) is 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran is CCOc1ccc(Br)cc1C(Br)C1Cc2ccccc2O1.
What is the InChIKey of 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is PBVXKHUWCAADRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c1-2-20-15-8-7-12(18)10-13(15)17(19)16-9-11-5-3-4-6-14(11)21-16/h3-8,10,16-17H,2,9H2,1H3.
What are the key properties of 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 412.12 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63442871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).