ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate

C28H34N2O6 — CID 90066102

About ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate

ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate (PubChem CID 90066102) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate
• PubChem CID: 90066102
• Molecular Formula: C28H34N2O6
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.24
• IUPAC Name: ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate
• SMILES: CCOC(=O)CC(NCc1ccc(CCCN2C(=O)CCC2=O)c(OC)c1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H34N2O6/c1-3-35-28(33)17-23(21-8-9-24-22(16-21)12-14-36-24)29-18-19-6-7-20(25(15-19)34-2)5-4-13-30-26(31)10-11-27(30)32/h6-9,15-16,23,29H,3-5,10-14,17-18H2,1-2H3
• InChIKey: OOMZMJBXMZRTLJ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate?

The IUPAC name of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate (CID 90066102) is ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate.

What is the SMILES notation for ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate?

The canonical SMILES for ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate is CCOC(=O)CC(NCc1ccc(CCCN2C(=O)CCC2=O)c(OC)c1)c1ccc2c(c1)CCO2.

What is the InChIKey of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate?

The InChIKey is OOMZMJBXMZRTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-3-35-28(33)17-23(21-8-9-24-22(16-21)12-14-36-24)29-18-19-6-7-20(25(15-19)34-2)5-4-13-30-26(31)10-11-27(30)32/h6-9,15-16,23,29H,3-5,10-14,17-18H2,1-2H3.

What are the key properties of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate?

ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate has a molecular weight of 494.59 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate is sourced from PubChem (CID 90066102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).