2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid

C24H28O4 — CID 69055053

About 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 69055053) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 69055053
• Molecular Formula: C24H28O4
• Molecular Weight: 380.48 g/mol
• Exact Mass: 380.20
• IUPAC Name: 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1cc(C)c(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1C
• InChI: InChI=1S/C24H28O4/c1-14-10-16(3)20(13-15(14)2)21(25)9-8-19-11-17(4)22(18(5)12-19)28-24(6,7)23(26)27/h8-13H,1-7H3,(H,26,27)
• InChIKey: RQXVNEDIKFHCJV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid (CID 69055053) is 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid is Cc1cc(C)c(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1C.

What is the InChIKey of 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is RQXVNEDIKFHCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-14-10-16(3)20(13-15(14)2)21(25)9-8-19-11-17(4)22(18(5)12-19)28-24(6,7)23(26)27/h8-13H,1-7H3,(H,26,27).

What are the key properties of 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid?

2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 380.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69055053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).