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

C32H40N2O7 — CID 71586201

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

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71586201) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71586201
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C32H40N2O7/c1-21(25-8-10-27-26(18-25)13-15-40-27)33(19-22-3-6-24(7-4-22)32(37)38)20-23-5-9-28(29(17-23)39-2)41-16-14-34-30(35)11-12-31(34)36/h5,8-10,17-18,21-22,24H,3-4,6-7,11-16,19-20H2,1-2H3,(H,37,38)
• InChIKey: WDNRFEUNXWKOAC-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.61
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)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71586201) is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.

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

The InChIKey is WDNRFEUNXWKOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-21(25-8-10-27-26(18-25)13-15-40-27)33(19-22-3-6-24(7-4-22)32(37)38)20-23-5-9-28(29(17-23)39-2)41-16-14-34-30(35)11-12-31(34)36/h5,8-10,17-18,21-22,24H,3-4,6-7,11-16,19-20H2,1-2H3,(H,37,38).

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

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 564.68 g/mol, XLogP of 4.61, 12 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)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71586201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).