1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one

C23H27NO5 — CID 18130265

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one (PubChem CID 18130265) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
• PubChem CID: 18130265
• Molecular Formula: C23H27NO5
• Molecular Weight: 397.47 g/mol
• Exact Mass: 397.19
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
• SMILES: COc1cc(CCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc(OC)c1
• InChI: InChI=1S/C23H27NO5/c1-26-18-12-16(13-19(15-18)27-2)5-8-23(25)24-9-3-4-20(24)17-6-7-21-22(14-17)29-11-10-28-21/h6-7,12-15,20H,3-5,8-11H2,1-2H3
• InChIKey: AFYIBNJICKZDNR-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one?

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one (CID 18130265) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one.

What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one?

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc(OC)c1.

What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one?

The InChIKey is AFYIBNJICKZDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-26-18-12-16(13-19(15-18)27-2)5-8-23(25)24-9-3-4-20(24)17-6-7-21-22(14-17)29-11-10-28-21/h6-7,12-15,20H,3-5,8-11H2,1-2H3.

What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one?

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one has a molecular weight of 397.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-3-(3,5-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 18130265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).