2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

C24H25NO5 — CID 146562705

About 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146562705) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 146562705
• Molecular Formula: C24H25NO5
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.17
• IUPAC Name: 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
• SMILES: CNc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)c2occc12
• InChI: InChI=1S/C24H25NO5/c1-14-12-16(13-15(2)21(14)30-24(3,4)23(27)28)6-9-20(26)18-7-8-19(25-5)17-10-11-29-22(17)18/h6-13,25H,1-5H3,(H,27,28)
• InChIKey: ZAFAABGOOFRKAZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (CID 146562705) is 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is CNc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)c2occc12.

What is the InChIKey of 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is ZAFAABGOOFRKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-14-12-16(13-15(2)21(14)30-24(3,4)23(27)28)6-9-20(26)18-7-8-19(25-5)17-10-11-29-22(17)18/h6-13,25H,1-5H3,(H,27,28).

What are the key properties of 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 407.47 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146562705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).