methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C26H19F3O6S — CID 123404193

About methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 123404193) has the molecular formula C26H19F3O6S and a molecular weight of 516.49 g/mol. Its IUPAC name is methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
• PubChem CID: 123404193
• Molecular Formula: C26H19F3O6S
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.09
• IUPAC Name: methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc(OC2=C(c3ccc(OC(F)(F)F)cc3)S(=O)c3cc(OC)ccc32)cc1
• InChI: InChI=1S/C26H19F3O6S/c1-32-20-12-13-21-22(15-20)36(31)25(17-6-10-19(11-7-17)35-26(27,28)29)24(21)34-18-8-3-16(4-9-18)5-14-23(30)33-2/h3-15H,1-2H3
• InChIKey: NGJKYTXZXSIWIL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The IUPAC name of methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 123404193) is methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

What is the SMILES notation for methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The canonical SMILES for methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(OC2=C(c3ccc(OC(F)(F)F)cc3)S(=O)c3cc(OC)ccc32)cc1.

What is the InChIKey of methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The InChIKey is NGJKYTXZXSIWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O6S/c1-32-20-12-13-21-22(15-20)36(31)25(17-6-10-19(11-7-17)35-26(27,28)29)24(21)34-18-8-3-16(4-9-18)5-14-23(30)33-2/h3-15H,1-2H3.

What are the key properties of methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 516.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 123404193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).