4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid

C33H36N2O7 — CID 134145500

About 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid (PubChem CID 134145500) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid
• PubChem CID: 134145500
• Molecular Formula: C33H36N2O7
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.25
• IUPAC Name: 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid
• SMILES: CCC(c1ccc2c(c1)CCO2)N(Cc1ccc(C(=O)O)cc1)Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1
• InChI: InChI=1S/C33H36N2O7/c1-3-27(25-9-11-28-26(19-25)14-16-41-28)34(20-22-4-7-24(8-5-22)33(38)39)21-23-6-10-29(30(18-23)40-2)42-17-15-35-31(36)12-13-32(35)37/h4-11,18-19,27H,3,12-17,20-21H2,1-2H3,(H,38,39)
• InChIKey: RABHLYDMTOSTDX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.01
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 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid (CID 134145500) is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid is CCC(c1ccc2c(c1)CCO2)N(Cc1ccc(C(=O)O)cc1)Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1.

What is the InChIKey of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid?

The InChIKey is RABHLYDMTOSTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7/c1-3-27(25-9-11-28-26(19-25)14-16-41-28)34(20-22-4-7-24(8-5-22)33(38)39)21-23-6-10-29(30(18-23)40-2)42-17-15-35-31(36)12-13-32(35)37/h4-11,18-19,27H,3,12-17,20-21H2,1-2H3,(H,38,39).

What are the key properties of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid?

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid has a molecular weight of 572.66 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 134145500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).