5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran

C17H17BrO — CID 23114097

IUPAC5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran
SMILESCC(C)c1ccc(C2COc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H17BrO/c1-11(2)12-3-5-13(6-4-12)16-10-19-17-8-7-14(18)9-15(16)17/h3-9,11,16H,10H2,1-2H3
InChIKeyYTPQBWPFRQIPAS-UHFFFAOYSA-N
MW317.23 g/mol
LogP5.10
Rot. Bonds2

About 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran

5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran (PubChem CID 23114097) has the molecular formula C17H17BrO and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran
PubChem CID23114097
Molecular FormulaC17H17BrO
Molecular Weight317.23 g/mol
Exact Mass316.05
IUPAC Name5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran
SMILESCC(C)c1ccc(C2COc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H17BrO/c1-11(2)12-3-5-13(6-4-12)16-10-19-17-8-7-14(18)9-15(16)17/h3-9,11,16H,10H2,1-2H3
InChIKeyYTPQBWPFRQIPAS-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.23
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran (CID 23114097) is 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran is CC(C)c1ccc(C2COc3ccc(Br)cc32)cc1.
What is the InChIKey of 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran?
The InChIKey is YTPQBWPFRQIPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO/c1-11(2)12-3-5-13(6-4-12)16-10-19-17-8-7-14(18)9-15(16)17/h3-9,11,16H,10H2,1-2H3.
What are the key properties of 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran?
5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran has a molecular weight of 317.23 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 23114097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).