4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid

C29H37N3O5Si — CID 67749764

About 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid

4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid (PubChem CID 67749764) has the molecular formula C29H37N3O5Si and a molecular weight of 535.72 g/mol. Its IUPAC name is 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid
• PubChem CID: 67749764
• Molecular Formula: C29H37N3O5Si
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.25
• IUPAC Name: 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid
• SMILES: CC1(C)CCC(O)(c2nccn2COCC[Si](C)(C)C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
• InChI: InChI=1S/C29H37N3O5Si/c1-28(2)12-13-29(36,27-30-14-15-32(27)19-37-16-17-38(3,4)5)24-18-21(8-11-23(24)28)25(33)31-22-9-6-20(7-10-22)26(34)35/h6-11,14-15,18,36H,12-13,16-17,19H2,1-5H3,(H,31,33)(H,34,35)
• InChIKey: HLKVYEUEMUMPQE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid (CID 67749764) is 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid is CC1(C)CCC(O)(c2nccn2COCC[Si](C)(C)C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21.

What is the InChIKey of 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid?

The InChIKey is HLKVYEUEMUMPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5Si/c1-28(2)12-13-29(36,27-30-14-15-32(27)19-37-16-17-38(3,4)5)24-18-21(8-11-23(24)28)25(33)31-22-9-6-20(7-10-22)26(34)35/h6-11,14-15,18,36H,12-13,16-17,19H2,1-5H3,(H,31,33)(H,34,35).

What are the key properties of 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid?

4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid has a molecular weight of 535.72 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-hydroxy-5,5-dimethyl-8-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6,7-dihydronaphthalene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 67749764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).