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

C31H40N2O6 — CID 71586103

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

4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71586103) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71586103
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(C)cc2)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C31H40N2O6/c1-21-4-9-25(10-5-21)22(2)32(19-23-6-11-26(12-7-23)31(36)37)20-24-8-13-27(28(18-24)38-3)39-17-16-33-29(34)14-15-30(33)35/h4-5,8-10,13,18,22-23,26H,6-7,11-12,14-17,19-20H2,1-3H3,(H,36,37)
• InChIKey: WYUUXNKBLGFDNR-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71586103) is 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(C)cc2)ccc1OCCN1C(=O)CCC1=O.

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

The InChIKey is WYUUXNKBLGFDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-21-4-9-25(10-5-21)22(2)32(19-23-6-11-26(12-7-23)31(36)37)20-24-8-13-27(28(18-24)38-3)39-17-16-33-29(34)14-15-30(33)35/h4-5,8-10,13,18,22-23,26H,6-7,11-12,14-17,19-20H2,1-3H3,(H,36,37).

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

4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 536.67 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71586103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).