5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole

C31H26O6 — CID 25011560

IUPAC5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole
SMILESCOc1cc(-c2c(-c3cccc(C)c3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc(OC)c1OC
InChIInChI=1S/C31H26O6/c1-18-6-5-7-21(12-18)30-29(22-15-27(32-2)31(34-4)28(16-22)33-3)23-13-19(8-10-24(23)37-30)20-9-11-25-26(14-20)36-17-35-25/h5-16H,17H2,1-4H3
InChIKeyGYXCRLVTORHMJM-UHFFFAOYSA-N
MW494.54 g/mol
LogP7.50
Rot. Bonds6

About 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole

5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole (PubChem CID 25011560) has the molecular formula C31H26O6 and a molecular weight of 494.54 g/mol. Its IUPAC name is 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole
PubChem CID25011560
Molecular FormulaC31H26O6
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole
SMILESCOc1cc(-c2c(-c3cccc(C)c3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc(OC)c1OC
InChIInChI=1S/C31H26O6/c1-18-6-5-7-21(12-18)30-29(22-15-27(32-2)31(34-4)28(16-22)33-3)23-13-19(8-10-24(23)37-30)20-9-11-25-26(14-20)36-17-35-25/h5-16H,17H2,1-4H3
InChIKeyGYXCRLVTORHMJM-UHFFFAOYSA-N
XLogP7.50
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole (CID 25011560) is 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole is COc1cc(-c2c(-c3cccc(C)c3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc(OC)c1OC.
What is the InChIKey of 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole?
The InChIKey is GYXCRLVTORHMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O6/c1-18-6-5-7-21(12-18)30-29(22-15-27(32-2)31(34-4)28(16-22)33-3)23-13-19(8-10-24(23)37-30)20-9-11-25-26(14-20)36-17-35-25/h5-16H,17H2,1-4H3.
What are the key properties of 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole?
5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole has a molecular weight of 494.54 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole is sourced from PubChem (CID 25011560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).