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

C18H17BrO2 — CID 155702191

IUPAC3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran
SMILESCOc1ccc2oc(-c3ccc(C(C)C)cc3)c(Br)c2c1
InChIInChI=1S/C18H17BrO2/c1-11(2)12-4-6-13(7-5-12)18-17(19)15-10-14(20-3)8-9-16(15)21-18/h4-11H,1-3H3
InChIKeyUZGZLAVHBOOJRM-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.99
Rot. Bonds3

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

3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran (PubChem CID 155702191) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran.

Molecular Properties

Compound Name3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran
PubChem CID155702191
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran
SMILESCOc1ccc2oc(-c3ccc(C(C)C)cc3)c(Br)c2c1
InChIInChI=1S/C18H17BrO2/c1-11(2)12-4-6-13(7-5-12)18-17(19)15-10-14(20-3)8-9-16(15)21-18/h4-11H,1-3H3
InChIKeyUZGZLAVHBOOJRM-UHFFFAOYSA-N
XLogP5.99
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran?
The IUPAC name of 3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran (CID 155702191) is 3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran.
What is the SMILES notation for 3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran?
The canonical SMILES for 3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran is COc1ccc2oc(-c3ccc(C(C)C)cc3)c(Br)c2c1.
What is the InChIKey of 3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran?
The InChIKey is UZGZLAVHBOOJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-11(2)12-4-6-13(7-5-12)18-17(19)15-10-14(20-3)8-9-16(15)21-18/h4-11H,1-3H3.
What are the key properties of 3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran?
3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran has a molecular weight of 345.24 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran is sourced from PubChem (CID 155702191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).