methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C28H23FO4S — CID 167440137

About methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 167440137) has the molecular formula C28H23FO4S and a molecular weight of 474.55 g/mol. Its IUPAC name is methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
• PubChem CID: 167440137
• Molecular Formula: C28H23FO4S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.13
• IUPAC Name: methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3C(C)C)sc3cc(F)ccc23)cc1
• InChI: InChI=1S/C28H23FO4S/c1-17(2)21-6-4-5-7-22(21)26(31)28-27(23-14-11-19(29)16-24(23)34-28)33-20-12-8-18(9-13-20)10-15-25(30)32-3/h4-17H,1-3H3/b15-10+
• InChIKey: VXWAZAYEZQISQZ-XNTDXEJSSA-N
• XLogP: 7.37
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
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 methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 167440137) is methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3C(C)C)sc3cc(F)ccc23)cc1.

What is the InChIKey of methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The InChIKey is VXWAZAYEZQISQZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H23FO4S/c1-17(2)21-6-4-5-7-22(21)26(31)28-27(23-14-11-19(29)16-24(23)34-28)33-20-12-8-18(9-13-20)10-15-25(30)32-3/h4-17H,1-3H3/b15-10+.

What are the key properties of methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 474.55 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 167440137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).