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

C27H36N2O5 — CID 68961361

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

(Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 68961361) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is (Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 68961361
• Molecular Formula: C27H36N2O5
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.26
• IUPAC Name: (Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/C)C(=O)O)cc2OCCOCC)c1
• InChI: InChI=1S/C27H36N2O5/c1-5-7-8-14-28-27(32)29(4)23-11-9-10-22(19-23)24-13-12-21(17-20(3)26(30)31)18-25(24)34-16-15-33-6-2/h9-13,17-19H,5-8,14-16H2,1-4H3,(H,28,32)(H,30,31)/b20-17-
• InChIKey: SUHCOOJQXXWVMQ-JZJYNLBNSA-N
• XLogP: 5.59
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid (CID 68961361) is (Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid.

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

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

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

The InChIKey is SUHCOOJQXXWVMQ-JZJYNLBNSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-5-7-8-14-28-27(32)29(4)23-11-9-10-22(19-23)24-13-12-21(17-20(3)26(30)31)18-25(24)34-16-15-33-6-2/h9-13,17-19H,5-8,14-16H2,1-4H3,(H,28,32)(H,30,31)/b20-17-.

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

(Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 468.59 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 68961361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).