(1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one

C44H40F6N2O8 — CID 144917538

About (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one

(1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one (PubChem CID 144917538) has the molecular formula C44H40F6N2O8 and a molecular weight of 838.80 g/mol. Its IUPAC name is (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one.

Molecular Properties

• Compound Name: (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one
• PubChem CID: 144917538
• Molecular Formula: C44H40F6N2O8
• Molecular Weight: 838.80 g/mol
• Exact Mass: 838.27
• IUPAC Name: (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one
• SMILES: Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(OC(F)(F)F)cc1)C(O)C(O)=C2C(C)C
• InChI: InChI=1S/C44H40F6N2O8/c1-19(2)31-27-15-21(5)33(39(55)35(27)29(37(53)41(31)57)17-51-23-7-11-25(12-8-23)59-43(45,46)47)34-22(6)16-28-32(20(3)4)42(58)38(54)30(36(28)40(34)56)18-52-24-9-13-26(14-10-24)60-44(48,49)50/h7-20,37,51-53,55-58H,1-6H3/b29-17-,30-18+
• InChIKey: MZPPVPTUWBZIQV-QCOHSWCKSA-N
• XLogP: 10.89
• TPSA: 160.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.80
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one?

The IUPAC name of (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one (CID 144917538) is (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one.

What is the SMILES notation for (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one?

The canonical SMILES for (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(OC(F)(F)F)cc1)C(O)C(O)=C2C(C)C.

What is the InChIKey of (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one?

The InChIKey is MZPPVPTUWBZIQV-QCOHSWCKSA-N. The full InChI is InChI=1S/C44H40F6N2O8/c1-19(2)31-27-15-21(5)33(39(55)35(27)29(37(53)41(31)57)17-51-23-7-11-25(12-8-23)59-43(45,46)47)34-22(6)16-28-32(20(3)4)42(58)38(54)30(36(28)40(34)56)18-52-24-9-13-26(14-10-24)60-44(48,49)50/h7-20,37,51-53,55-58H,1-6H3/b29-17-,30-18+.

What are the key properties of (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one?

(1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one has a molecular weight of 838.80 g/mol, XLogP of 10.89, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]-7-[(8Z)-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]-7H-naphthalen-2-yl]naphthalen-2-one is sourced from PubChem (CID 144917538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).