6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine

C39H28O5 — CID 91602809

About 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine

6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 91602809) has the molecular formula C39H28O5 and a molecular weight of 576.65 g/mol. Its IUPAC name is 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

• Compound Name: 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine
• PubChem CID: 91602809
• Molecular Formula: C39H28O5
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.19
• IUPAC Name: 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine
• SMILES: c1ccc2c(c1)OC(c1c(-c3ccccc3-c3ccc4c(c3)OCO4)ccc3c1OCCO3)C2c1cccc2ccccc12
• InChI: InChI=1S/C39H28O5/c1-2-10-26-24(8-1)9-7-14-29(26)36-31-13-5-6-15-32(31)44-39(36)37-30(17-19-34-38(37)41-21-20-40-34)28-12-4-3-11-27(28)25-16-18-33-35(22-25)43-23-42-33/h1-19,22,36,39H,20-21,23H2
• InChIKey: WGCUZCBJTGBKOX-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine?

The IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine (CID 91602809) is 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine.

What is the SMILES notation for 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine?

The canonical SMILES for 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine is c1ccc2c(c1)OC(c1c(-c3ccccc3-c3ccc4c(c3)OCO4)ccc3c1OCCO3)C2c1cccc2ccccc12.

What is the InChIKey of 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine?

The InChIKey is WGCUZCBJTGBKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28O5/c1-2-10-26-24(8-1)9-7-14-29(26)36-31-13-5-6-15-32(31)44-39(36)37-30(17-19-34-38(37)41-21-20-40-34)28-12-4-3-11-27(28)25-16-18-33-35(22-25)43-23-42-33/h1-19,22,36,39H,20-21,23H2.

What are the key properties of 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine?

6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 576.65 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1,3-benzodioxol-5-yl)phenyl]-5-(3-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 91602809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).