(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione

C30H25F3N4O8 — CID 155531774

About (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione

(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 155531774) has the molecular formula C30H25F3N4O8 and a molecular weight of 626.54 g/mol. Its IUPAC name is (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 155531774
• Molecular Formula: C30H25F3N4O8
• Molecular Weight: 626.54 g/mol
• Exact Mass: 626.16
• IUPAC Name: (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cn(CC(=O)c4ccc(OC(F)(F)F)cc4)nn3)C(=O)C12C
• InChI: InChI=1S/C30H25F3N4O8/c1-13-25(41)23(15(3)38)27-24(26(13)42)29(4)21(44-27)9-19(39)22(28(29)43)14(2)34-10-17-11-37(36-35-17)12-20(40)16-5-7-18(8-6-16)45-30(31,32)33/h5-9,11,34,41-42H,10,12H2,1-4H3/b22-14+
• InChIKey: GMDSNEVJEHDWIS-HYARGMPZSA-N
• XLogP: 3.73
• TPSA: 169.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.54
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione (CID 155531774) is (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione.

What is the SMILES notation for (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cn(CC(=O)c4ccc(OC(F)(F)F)cc4)nn3)C(=O)C12C.

What is the InChIKey of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?

The InChIKey is GMDSNEVJEHDWIS-HYARGMPZSA-N. The full InChI is InChI=1S/C30H25F3N4O8/c1-13-25(41)23(15(3)38)27-24(26(13)42)29(4)21(44-27)9-19(39)22(28(29)43)14(2)34-10-17-11-37(36-35-17)12-20(40)16-5-7-18(8-6-16)45-30(31,32)33/h5-9,11,34,41-42H,10,12H2,1-4H3/b22-14+.

What are the key properties of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?

(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 626.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 155531774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).