5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole

C22H16O3 — CID 24818796

IUPAC5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole
SMILESCc1cccc(-c2oc3ccccc3c2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H16O3/c1-14-5-4-6-16(11-14)22-21(17-7-2-3-8-18(17)25-22)15-9-10-19-20(12-15)24-13-23-19/h2-12H,13H2,1H3
InChIKeyPQBUELXPIVEZPZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.80
Rot. Bonds2

About 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole

5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole (PubChem CID 24818796) has the molecular formula C22H16O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole
PubChem CID24818796
Molecular FormulaC22H16O3
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Name5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole
SMILESCc1cccc(-c2oc3ccccc3c2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H16O3/c1-14-5-4-6-16(11-14)22-21(17-7-2-3-8-18(17)25-22)15-9-10-19-20(12-15)24-13-23-19/h2-12H,13H2,1H3
InChIKeyPQBUELXPIVEZPZ-UHFFFAOYSA-N
XLogP5.80
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole (CID 24818796) is 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole is Cc1cccc(-c2oc3ccccc3c2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole?
The InChIKey is PQBUELXPIVEZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3/c1-14-5-4-6-16(11-14)22-21(17-7-2-3-8-18(17)25-22)15-9-10-19-20(12-15)24-13-23-19/h2-12H,13H2,1H3.
What are the key properties of 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole?
5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole has a molecular weight of 328.37 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenyl)-1-benzofuran-3-yl]-1,3-benzodioxole is sourced from PubChem (CID 24818796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).