2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

C24H24O5S — CID 146562692

About 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146562692) has the molecular formula C24H24O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 146562692
• Molecular Formula: C24H24O5S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.13
• IUPAC Name: 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
• SMILES: CSc1cccc2oc(C(=O)C=Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)cc12
• InChI: InChI=1S/C24H24O5S/c1-14-11-16(12-15(2)22(14)29-24(3,4)23(26)27)9-10-18(25)20-13-17-19(28-20)7-6-8-21(17)30-5/h6-13H,1-5H3,(H,26,27)
• InChIKey: HZOLJRXGXLJNCO-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (CID 146562692) is 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is CSc1cccc2oc(C(=O)C=Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)cc12.

What is the InChIKey of 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is HZOLJRXGXLJNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5S/c1-14-11-16(12-15(2)22(14)29-24(3,4)23(26)27)9-10-18(25)20-13-17-19(28-20)7-6-8-21(17)30-5/h6-13H,1-5H3,(H,26,27).

What are the key properties of 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 424.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146562692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).