3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid

C28H38N2O6 — CID 91480686

About 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid

3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid (PubChem CID 91480686) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid
• PubChem CID: 91480686
• Molecular Formula: C28H38N2O6
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.27
• IUPAC Name: 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid
• SMILES: CCCCCNC(=O)N(C)c1cccc(-c2ccc(C(C)=C(OC)C(=O)O)cc2OCCOCC)c1
• InChI: InChI=1S/C28H38N2O6/c1-6-8-9-15-29-28(33)30(4)23-12-10-11-22(18-23)24-14-13-21(20(3)26(34-5)27(31)32)19-25(24)36-17-16-35-7-2/h10-14,18-19H,6-9,15-17H2,1-5H3,(H,29,33)(H,31,32)
• InChIKey: XZRGOHBDMDKIIG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid?

The IUPAC name of 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid (CID 91480686) is 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid.

What is the SMILES notation for 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid?

The canonical SMILES for 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(C(C)=C(OC)C(=O)O)cc2OCCOCC)c1.

What is the InChIKey of 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid?

The InChIKey is XZRGOHBDMDKIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-6-8-9-15-29-28(33)30(4)23-12-10-11-22(18-23)24-14-13-21(20(3)26(34-5)27(31)32)19-25(24)36-17-16-35-7-2/h10-14,18-19H,6-9,15-17H2,1-5H3,(H,29,33)(H,31,32).

What are the key properties of 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid?

3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid has a molecular weight of 498.62 g/mol, XLogP of 5.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid is sourced from PubChem (CID 91480686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).