4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid

C29H29N3O3 — CID 67849408

About 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid

4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid (PubChem CID 67849408) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid
• PubChem CID: 67849408
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid
• SMILES: CCCCc1ncc(/C=C(\Cc2ccccc2)C(N)=O)n1Cc1cc(C(=O)O)cc2ccccc12
• InChI: InChI=1S/C29H29N3O3/c1-2-3-13-27-31-18-25(17-22(28(30)33)14-20-9-5-4-6-10-20)32(27)19-24-16-23(29(34)35)15-21-11-7-8-12-26(21)24/h4-12,15-18H,2-3,13-14,19H2,1H3,(H2,30,33)(H,34,35)/b22-17+
• InChIKey: KTMYTFLEELHIDV-OQKWZONESA-N
• XLogP: 5.24
• TPSA: 98.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid?

The IUPAC name of 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid (CID 67849408) is 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid.

What is the SMILES notation for 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid?

The canonical SMILES for 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid is CCCCc1ncc(/C=C(\Cc2ccccc2)C(N)=O)n1Cc1cc(C(=O)O)cc2ccccc12.

What is the InChIKey of 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid?

The InChIKey is KTMYTFLEELHIDV-OQKWZONESA-N. The full InChI is InChI=1S/C29H29N3O3/c1-2-3-13-27-31-18-25(17-22(28(30)33)14-20-9-5-4-6-10-20)32(27)19-24-16-23(29(34)35)15-21-11-7-8-12-26(21)24/h4-12,15-18H,2-3,13-14,19H2,1H3,(H2,30,33)(H,34,35)/b22-17+.

What are the key properties of 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid?

4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 67849408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).