3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran

C16H17BrO2 — CID 71652269

IUPAC3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran
SMILESCOC1CCCc2oc(-c3ccc(C)cc3)c(Br)c21
InChIInChI=1S/C16H17BrO2/c1-10-6-8-11(9-7-10)16-15(17)14-12(18-2)4-3-5-13(14)19-16/h6-9,12H,3-5H2,1-2H3
InChIKeyYYVRHJNMVODMGE-UHFFFAOYSA-N
MW321.21 g/mol
LogP5.04
Rot. Bonds2

About 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran

3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran (PubChem CID 71652269) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran
PubChem CID71652269
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran
SMILESCOC1CCCc2oc(-c3ccc(C)cc3)c(Br)c21
InChIInChI=1S/C16H17BrO2/c1-10-6-8-11(9-7-10)16-15(17)14-12(18-2)4-3-5-13(14)19-16/h6-9,12H,3-5H2,1-2H3
InChIKeyYYVRHJNMVODMGE-UHFFFAOYSA-N
XLogP5.04
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.21
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran?
The IUPAC name of 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran (CID 71652269) is 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran.
What is the SMILES notation for 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran?
The canonical SMILES for 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran is COC1CCCc2oc(-c3ccc(C)cc3)c(Br)c21.
What is the InChIKey of 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran?
The InChIKey is YYVRHJNMVODMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-10-6-8-11(9-7-10)16-15(17)14-12(18-2)4-3-5-13(14)19-16/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran?
3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran has a molecular weight of 321.21 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran is sourced from PubChem (CID 71652269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).