[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate

C27H22O5S — CID 129221115

About [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate

[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate (PubChem CID 129221115) has the molecular formula C27H22O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate.

Molecular Properties

• Compound Name: [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate
• PubChem CID: 129221115
• Molecular Formula: C27H22O5S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.12
• IUPAC Name: [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate
• SMILES: Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/OC=O)c(C)c2)c(C)c1
• InChI: InChI=1S/C27H22O5S/c1-16-4-8-22(18(3)12-16)25(30)27-26(23-9-6-20(29)14-24(23)33-27)32-21-7-5-19(17(2)13-21)10-11-31-15-28/h4-15,29H,1-3H3/b11-10+
• InChIKey: QOUBKKLZTOUZPR-ZHACJKMWSA-N
• XLogP: 6.70
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate?

The IUPAC name of [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate (CID 129221115) is [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate.

What is the SMILES notation for [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate?

The canonical SMILES for [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate is Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/OC=O)c(C)c2)c(C)c1.

What is the InChIKey of [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate?

The InChIKey is QOUBKKLZTOUZPR-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H22O5S/c1-16-4-8-22(18(3)12-16)25(30)27-26(23-9-6-20(29)14-24(23)33-27)32-21-7-5-19(17(2)13-21)10-11-31-15-28/h4-15,29H,1-3H3/b11-10+.

What are the key properties of [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate?

[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate has a molecular weight of 458.54 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate is sourced from PubChem (CID 129221115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).