3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid

C30H33N3O4 — CID 143058681

About 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid (PubChem CID 143058681) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
• PubChem CID: 143058681
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
• SMILES: C=CC1CC(/C=C/C#N)C(CC)=C(C(=O)NCc2cccc(Oc3ccc(CCC(=O)O)c(C)c3)c2)N1
• InChI: InChI=1S/C30H33N3O4/c1-4-24-18-23(9-7-15-31)27(5-2)29(33-24)30(36)32-19-21-8-6-10-25(17-21)37-26-13-11-22(20(3)16-26)12-14-28(34)35/h4,6-11,13,16-17,23-24,33H,1,5,12,14,18-19H2,2-3H3,(H,32,36)(H,34,35)/b9-7+
• InChIKey: RBOXHLRUIMKONU-VQHVLOKHSA-N
• XLogP: 5.33
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid (CID 143058681) is 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid is C=CC1CC(/C=C/C#N)C(CC)=C(C(=O)NCc2cccc(Oc3ccc(CCC(=O)O)c(C)c3)c2)N1.

What is the InChIKey of 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?

The InChIKey is RBOXHLRUIMKONU-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-4-24-18-23(9-7-15-31)27(5-2)29(33-24)30(36)32-19-21-8-6-10-25(17-21)37-26-13-11-22(20(3)16-26)12-14-28(34)35/h4,6-11,13,16-17,23-24,33H,1,5,12,14,18-19H2,2-3H3,(H,32,36)(H,34,35)/b9-7+.

What are the key properties of 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?

3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 499.61 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 143058681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).