2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C23H22O4S — CID 142599789

About 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 142599789) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• PubChem CID: 142599789
• Molecular Formula: C23H22O4S
• Molecular Weight: 394.49 g/mol
• Exact Mass: 394.12
• IUPAC Name: 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• SMILES: Cc1cc(/C=C/C(=O)c2cc3ccccc3s2)cc(C)c1OC(C)(C)C(=O)O
• InChI: InChI=1S/C23H22O4S/c1-14-11-16(12-15(2)21(14)27-23(3,4)22(25)26)9-10-18(24)20-13-17-7-5-6-8-19(17)28-20/h5-13H,1-4H3,(H,25,26)/b10-9+
• InChIKey: ZAJBALGZMIMWGY-MDZDMXLPSA-N
• XLogP: 5.66
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.49
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 142599789) is 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(/C=C/C(=O)c2cc3ccccc3s2)cc(C)c1OC(C)(C)C(=O)O.

What is the InChIKey of 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The InChIKey is ZAJBALGZMIMWGY-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H22O4S/c1-14-11-16(12-15(2)21(14)27-23(3,4)22(25)26)9-10-18(24)20-13-17-7-5-6-8-19(17)28-20/h5-13H,1-4H3,(H,25,26)/b10-9+.

What are the key properties of 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 394.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142599789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).