1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one

C26H27NO3 — CID 178137455

About 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one

1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 178137455) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 178137455
• Molecular Formula: C26H27NO3
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.20
• IUPAC Name: 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1cccc(C2CCN(CCC(=O)c3ccc4cc5c(cc4c3)OCCO5)C2)c1
• InChI: InChI=1S/C26H27NO3/c1-18-3-2-4-19(13-18)22-7-9-27(17-22)10-8-24(28)21-6-5-20-15-25-26(16-23(20)14-21)30-12-11-29-25/h2-6,13-16,22H,7-12,17H2,1H3
• InChIKey: PDZMSNYVUUAWFY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one (CID 178137455) is 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one is Cc1cccc(C2CCN(CCC(=O)c3ccc4cc5c(cc4c3)OCCO5)C2)c1.

What is the InChIKey of 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one?

The InChIKey is PDZMSNYVUUAWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-18-3-2-4-19(13-18)22-7-9-27(17-22)10-8-24(28)21-6-5-20-15-25-26(16-23(20)14-21)30-12-11-29-25/h2-6,13-16,22H,7-12,17H2,1H3.

What are the key properties of 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one?

1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 401.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 178137455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).