6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide

C31H31F3N2O8 — CID 163320704

About 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide

6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide (PubChem CID 163320704) has the molecular formula C31H31F3N2O8 and a molecular weight of 616.59 g/mol. Its IUPAC name is 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide
• PubChem CID: 163320704
• Molecular Formula: C31H31F3N2O8
• Molecular Weight: 616.59 g/mol
• Exact Mass: 616.20
• IUPAC Name: 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)C12C
• InChI: InChI=1S/C31H31F3N2O8/c1-15-26(40)24(17(3)37)28-25(27(15)41)30(4)21(43-28)14-20(38)23(29(30)42)16(2)35-13-7-5-6-8-22(39)36-18-9-11-19(12-10-18)44-31(32,33)34/h9-12,14,35,40-41H,5-8,13H2,1-4H3,(H,36,39)/b23-16+
• InChIKey: UZTJOEZKBVYOBO-XQNSMLJCSA-N
• XLogP: 5.26
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide?

The IUPAC name of 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide (CID 163320704) is 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide.

What is the SMILES notation for 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide?

The canonical SMILES for 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)C12C.

What is the InChIKey of 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide?

The InChIKey is UZTJOEZKBVYOBO-XQNSMLJCSA-N. The full InChI is InChI=1S/C31H31F3N2O8/c1-15-26(40)24(17(3)37)28-25(27(15)41)30(4)21(43-28)14-20(38)23(29(30)42)16(2)35-13-7-5-6-8-22(39)36-18-9-11-19(12-10-18)44-31(32,33)34/h9-12,14,35,40-41H,5-8,13H2,1-4H3,(H,36,39)/b23-16+.

What are the key properties of 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide?

6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide has a molecular weight of 616.59 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1E)-1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]hexanamide is sourced from PubChem (CID 163320704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).