(1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one

C46H42F6N2O8 — CID 144917553

IUPAC(1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one
SMILESCOc1c2c(cc(C)c1-c1c(C)cc3c(c1O)/C(=C/Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C3C(C)C)C(C(C)C)=C(O)C(=O)/C2=C/N(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C46H42F6N2O8/c1-21(2)33-29-17-23(5)35(41(57)37(29)31(39(55)42(33)58)19-53-25-9-13-27(14-10-25)61-45(47,48)49)36-24(6)18-30-34(22(3)4)43(59)40(56)32(38(30)44(36)60-8)20-54(7)26-11-15-28(16-12-26)62-46(50,51)52/h9-22,53,57-59H,1-8H3/b31-19-,32-20+
InChIKeyQFISOIJCKJDYTA-QXLZFTBOSA-N
MW864.84 g/mol
LogP11.43
Rot. Bonds10

About (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one

(1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one (PubChem CID 144917553) has the molecular formula C46H42F6N2O8 and a molecular weight of 864.84 g/mol. Its IUPAC name is (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one.

Molecular Properties

Compound Name(1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one
PubChem CID144917553
Molecular FormulaC46H42F6N2O8
Molecular Weight864.84 g/mol
Exact Mass864.28
IUPAC Name(1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one
SMILESCOc1c2c(cc(C)c1-c1c(C)cc3c(c1O)/C(=C/Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C3C(C)C)C(C(C)C)=C(O)C(=O)/C2=C/N(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C46H42F6N2O8/c1-21(2)33-29-17-23(5)35(41(57)37(29)31(39(55)42(33)58)19-53-25-9-13-27(14-10-25)61-45(47,48)49)36-24(6)18-30-34(22(3)4)43(59)40(56)32(38(30)44(36)60-8)20-54(7)26-11-15-28(16-12-26)62-46(50,51)52/h9-22,53,57-59H,1-8H3/b31-19-,32-20+
InChIKeyQFISOIJCKJDYTA-QXLZFTBOSA-N
XLogP11.43
TPSA137.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.84
LogP ≤ 511.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one?
The IUPAC name of (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one (CID 144917553) is (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one.
What is the SMILES notation for (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one?
The canonical SMILES for (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one is COc1c2c(cc(C)c1-c1c(C)cc3c(c1O)/C(=C/Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C3C(C)C)C(C(C)C)=C(O)C(=O)/C2=C/N(C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one?
The InChIKey is QFISOIJCKJDYTA-QXLZFTBOSA-N. The full InChI is InChI=1S/C46H42F6N2O8/c1-21(2)33-29-17-23(5)35(41(57)37(29)31(39(55)42(33)58)19-53-25-9-13-27(14-10-25)61-45(47,48)49)36-24(6)18-30-34(22(3)4)43(59)40(56)32(38(30)44(36)60-8)20-54(7)26-11-15-28(16-12-26)62-46(50,51)52/h9-22,53,57-59H,1-8H3/b31-19-,32-20+.
What are the key properties of (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one?
(1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one has a molecular weight of 864.84 g/mol, XLogP of 11.43, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3,8-dihydroxy-7-[(8E)-6-hydroxy-1-methoxy-3-methyl-8-[[N-methyl-4-(trifluoromethoxy)anilino]methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one is sourced from PubChem (CID 144917553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).