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

C31H27F3O5S — CID 170022438

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

3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 170022438) has the molecular formula C31H27F3O5S and a molecular weight of 568.61 g/mol. Its IUPAC name is 3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 170022438
• Molecular Formula: C31H27F3O5S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.15
• IUPAC Name: 3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc(-c2ccc3c(sc4c(OC)c(OC(=O)C(=C)C)ccc43)c2C(F)(F)F)cc1
• InChI: InChI=1S/C31H27F3O5S/c1-17(2)29(35)38-16-6-7-19-8-10-20(11-9-19)21-12-13-22-23-14-15-24(39-30(36)18(3)4)26(37-5)28(23)40-27(22)25(21)31(32,33)34/h8-15H,1,3,6-7,16H2,2,4-5H3
• InChIKey: RBQYECMPNJTBDT-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate (CID 170022438) is 3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(-c2ccc3c(sc4c(OC)c(OC(=O)C(=C)C)ccc43)c2C(F)(F)F)cc1.

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

The InChIKey is RBQYECMPNJTBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3O5S/c1-17(2)29(35)38-16-6-7-19-8-10-20(11-9-19)21-12-13-22-23-14-15-24(39-30(36)18(3)4)26(37-5)28(23)40-27(22)25(21)31(32,33)34/h8-15H,1,3,6-7,16H2,2,4-5H3.

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

3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 568.61 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 170022438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).