(2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid

C27H35NO4 — CID 70410052

About (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid

(2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid (PubChem CID 70410052) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid
• PubChem CID: 70410052
• Molecular Formula: C27H35NO4
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.26
• IUPAC Name: (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid
• SMILES: CC/C(=C\c1ccc(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1C)C(=O)O
• InChI: InChI=1S/C27H35NO4/c1-7-21(25(29)30)17-22-11-12-23(16-20(22)4)28-26(31)27(5,6)13-8-14-32-24-15-18(2)9-10-19(24)3/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,28,31)(H,29,30)/b21-17+
• InChIKey: YOZJKEQLESEHNZ-HEHNFIMWSA-N
• XLogP: 6.31
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid?

The IUPAC name of (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid (CID 70410052) is (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid.

What is the SMILES notation for (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid?

The canonical SMILES for (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid is CC/C(=C\c1ccc(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1C)C(=O)O.

What is the InChIKey of (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid?

The InChIKey is YOZJKEQLESEHNZ-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H35NO4/c1-7-21(25(29)30)17-22-11-12-23(16-20(22)4)28-26(31)27(5,6)13-8-14-32-24-15-18(2)9-10-19(24)3/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,28,31)(H,29,30)/b21-17+.

What are the key properties of (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid?

(2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid has a molecular weight of 437.58 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid is sourced from PubChem (CID 70410052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).