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

C23H27NO3 — CID 24576153

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

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one (PubChem CID 24576153) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
• PubChem CID: 24576153
• Molecular Formula: C23H27NO3
• Molecular Weight: 365.47 g/mol
• Exact Mass: 365.20
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
• SMILES: CCc1ccc(CCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C23H27NO3/c1-2-17-5-7-18(8-6-17)9-12-23(25)24-13-3-4-20(24)19-10-11-21-22(16-19)27-15-14-26-21/h5-8,10-11,16,20H,2-4,9,12-15H2,1H3
• InChIKey: NYQFPJARGSEYBV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.47
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one (CID 24576153) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one.

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

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one is CCc1ccc(CCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1.

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

The InChIKey is NYQFPJARGSEYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-2-17-5-7-18(8-6-17)9-12-23(25)24-13-3-4-20(24)19-10-11-21-22(16-19)27-15-14-26-21/h5-8,10-11,16,20H,2-4,9,12-15H2,1H3.

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

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one has a molecular weight of 365.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 24576153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).