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

C25H26O6S — CID 170021269

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

3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate (PubChem CID 170021269) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
• PubChem CID: 170021269
• Molecular Formula: C25H26O6S
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.15
• IUPAC Name: 3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc2c(sc3c(OC)c(OC(=O)C(=C)C)ccc32)c1OC
• InChI: InChI=1S/C25H26O6S/c1-14(2)24(26)30-13-7-8-16-9-10-17-18-11-12-19(31-25(27)15(3)4)21(29-6)23(18)32-22(17)20(16)28-5/h9-12H,1,3,7-8,13H2,2,4-6H3
• InChIKey: GOZIIGKYCUSMDB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 71.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	5.61
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-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate (CID 170021269) is 3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate.

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

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

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

The InChIKey is GOZIIGKYCUSMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6S/c1-14(2)24(26)30-13-7-8-16-9-10-17-18-11-12-19(31-25(27)15(3)4)21(29-6)23(18)32-22(17)20(16)28-5/h9-12H,1,3,7-8,13H2,2,4-6H3.

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

3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate has a molecular weight of 454.54 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 170021269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).