(1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one

C46H40F6N2O6 — CID 144917539

About (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one

(1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one (PubChem CID 144917539) has the molecular formula C46H40F6N2O6 and a molecular weight of 830.82 g/mol. Its IUPAC name is (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one.

Molecular Properties

• Compound Name: (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one
• PubChem CID: 144917539
• Molecular Formula: C46H40F6N2O6
• Molecular Weight: 830.82 g/mol
• Exact Mass: 830.28
• IUPAC Name: (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one
• SMILES: Cc1cc2c(c(O)c1-c1c(C)cc3c4c1COCN(c1cccc(C(F)(F)F)c1)/C=C\4C(=O)C(O)=C3C(C)C)/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)C(O)=C2C(C)C
• InChI: InChI=1S/C46H40F6N2O6/c1-21(2)34-29-13-23(5)36(33-19-60-20-54(18-32(38(29)33)41(56)44(34)59)28-12-8-10-26(16-28)46(50,51)52)37-24(6)14-30-35(22(3)4)43(58)40(55)31(39(30)42(37)57)17-53-27-11-7-9-25(15-27)45(47,48)49/h7-18,21-22,53,57-59H,19-20H2,1-6H3/b31-17-,32-18+
• InChIKey: SRSRBYVPIXTIRS-XEUGNBHESA-N
• XLogP: 11.52
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.82
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one?

The IUPAC name of (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one (CID 144917539) is (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one.

What is the SMILES notation for (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one?

The canonical SMILES for (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one is Cc1cc2c(c(O)c1-c1c(C)cc3c4c1COCN(c1cccc(C(F)(F)F)c1)/C=C\4C(=O)C(O)=C3C(C)C)/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)C(O)=C2C(C)C.

What is the InChIKey of (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one?

The InChIKey is SRSRBYVPIXTIRS-XEUGNBHESA-N. The full InChI is InChI=1S/C46H40F6N2O6/c1-21(2)34-29-13-23(5)36(33-19-60-20-54(18-32(38(29)33)41(56)44(34)59)28-12-8-10-26(16-28)46(50,51)52)37-24(6)14-30-35(22(3)4)43(58)40(55)31(39(30)42(37)57)17-53-27-11-7-9-25(15-27)45(47,48)49/h7-18,21-22,53,57-59H,19-20H2,1-6H3/b31-17-,32-18+.

What are the key properties of (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one?

(1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one has a molecular weight of 830.82 g/mol, XLogP of 11.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-8-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[3-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3-hydroxy-7-methyl-4-propan-2-yl-13-[3-(trifluoromethyl)phenyl]-11-oxa-13-azatricyclo[7.5.1.05,15]pentadeca-1(14),3,5(15),6,8-pentaen-2-one is sourced from PubChem (CID 144917539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).