3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate

C25H23F3O6S — CID 170021471

About 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate

3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate (PubChem CID 170021471) has the molecular formula C25H23F3O6S and a molecular weight of 508.51 g/mol. Its IUPAC name is 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
• PubChem CID: 170021471
• Molecular Formula: C25H23F3O6S
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.12
• IUPAC Name: 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc2c(sc3c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc32)c1OC
• InChI: InChI=1S/C25H23F3O6S/c1-13(2)23(29)32-12-6-7-15-8-9-16-17-10-11-18(33-24(30)14(3)4)20(34-25(26,27)28)22(17)35-21(16)19(15)31-5/h8-11H,1,3,6-7,12H2,2,4-5H3
• InChIKey: PQZXPABLVFQEOP-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 71.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate (CID 170021471) is 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc2c(sc3c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc32)c1OC.

What is the InChIKey of 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate?

The InChIKey is PQZXPABLVFQEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O6S/c1-13(2)23(29)32-12-6-7-15-8-9-16-17-10-11-18(33-24(30)14(3)4)20(34-25(26,27)28)22(17)35-21(16)19(15)31-5/h8-11H,1,3,6-7,12H2,2,4-5H3.

What are the key properties of 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate?

3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate has a molecular weight of 508.51 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 170021471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).