1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone

C20H21NO4 — CID 78807045

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone (PubChem CID 78807045) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
• PubChem CID: 78807045
• Molecular Formula: C20H21NO4
• Molecular Weight: 339.39 g/mol
• Exact Mass: 339.15
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
• SMILES: O=C(Cc1ccc(O)cc1)N1CCCC1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21NO4/c22-16-6-3-14(4-7-16)12-20(23)21-9-1-2-17(21)15-5-8-18-19(13-15)25-11-10-24-18/h3-8,13,17,22H,1-2,9-12H2
• InChIKey: XZRZBPDSPOPTHN-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.39
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone?

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone (CID 78807045) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone.

What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone?

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone is O=C(Cc1ccc(O)cc1)N1CCCC1c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone?

The InChIKey is XZRZBPDSPOPTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-16-6-3-14(4-7-16)12-20(23)21-9-1-2-17(21)15-5-8-18-19(13-15)25-11-10-24-18/h3-8,13,17,22H,1-2,9-12H2.

What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone?

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone has a molecular weight of 339.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 78807045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).