[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate

C28H29NO7 — CID 166196756

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate (PubChem CID 166196756) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
• PubChem CID: 166196756
• Molecular Formula: C28H29NO7
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.19
• IUPAC Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
• SMILES: Cc1ccc2c(C)c(CCC(=O)OCC(=O)N3CCCC3c3ccc4c(c3)OCCO4)c(=O)oc2c1
• InChI: InChI=1S/C28H29NO7/c1-17-5-7-20-18(2)21(28(32)36-24(20)14-17)8-10-27(31)35-16-26(30)29-11-3-4-22(29)19-6-9-23-25(15-19)34-13-12-33-23/h5-7,9,14-15,22H,3-4,8,10-13,16H2,1-2H3
• InChIKey: PVJDDGGDCYJRIJ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 95.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?

The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate (CID 166196756) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate.

What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?

The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate is Cc1ccc2c(C)c(CCC(=O)OCC(=O)N3CCCC3c3ccc4c(c3)OCCO4)c(=O)oc2c1.

What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?

The InChIKey is PVJDDGGDCYJRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7/c1-17-5-7-20-18(2)21(28(32)36-24(20)14-17)8-10-27(31)35-16-26(30)29-11-3-4-22(29)19-6-9-23-25(15-19)34-13-12-33-23/h5-7,9,14-15,22H,3-4,8,10-13,16H2,1-2H3.

What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate has a molecular weight of 491.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 166196756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).