8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C29H19Cl2F3N2O5S2 — CID 43850274

About 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850274) has the molecular formula C29H19Cl2F3N2O5S2 and a molecular weight of 667.51 g/mol. Its IUPAC name is 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850274
• Molecular Formula: C29H19Cl2F3N2O5S2
• Molecular Weight: 667.51 g/mol
• Exact Mass: 666.01
• IUPAC Name: 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H19Cl2F3N2O5S2/c1-40-20-10-13(7-9-19(20)41-12-14-6-8-15(30)11-17(14)31)21-22-24(42-25-23(21)43-28(39)35-25)27(38)36(26(22)37)18-5-3-2-4-16(18)29(32,33)34/h2-11,21-22,24H,12H2,1H3,(H,35,39)
• InChIKey: BHCVXBQLOAECLP-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.51
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850274) is 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is BHCVXBQLOAECLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2F3N2O5S2/c1-40-20-10-13(7-9-19(20)41-12-14-6-8-15(30)11-17(14)31)21-22-24(42-25-23(21)43-28(39)35-25)27(38)36(26(22)37)18-5-3-2-4-16(18)29(32,33)34/h2-11,21-22,24H,12H2,1H3,(H,35,39).

What are the key properties of 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 667.51 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43850274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).