6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid

C29H32N2O4 — CID 121269570

About 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid

6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid (PubChem CID 121269570) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
• PubChem CID: 121269570
• Molecular Formula: C29H32N2O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.24
• IUPAC Name: 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
• SMILES: Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O
• InChI: InChI=1S/C29H32N2O4/c1-21-19-30-27(23-14-12-22(13-15-23)25-11-8-18-35-25)31(21)20-24-9-4-5-10-26(24)34-17-7-6-16-29(2,3)28(32)33/h4-5,8-15,18-19H,6-7,16-17,20H2,1-3H3,(H,32,33)
• InChIKey: UIWWPCSJBHIOPF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?

The IUPAC name of 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid (CID 121269570) is 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid.

What is the SMILES notation for 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?

The canonical SMILES for 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid is Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O.

What is the InChIKey of 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?

The InChIKey is UIWWPCSJBHIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-21-19-30-27(23-14-12-22(13-15-23)25-11-8-18-35-25)31(21)20-24-9-4-5-10-26(24)34-17-7-6-16-29(2,3)28(32)33/h4-5,8-15,18-19H,6-7,16-17,20H2,1-3H3,(H,32,33).

What are the key properties of 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?

6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid has a molecular weight of 472.59 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 121269570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).