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

C43H38F4IN2O6- — CID 163782978

IUPAC(1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccccc1[I-]F)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccccc1C(F)(F)F)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C43H38F4IN2O6/c1-19(2)31-23-15-21(5)33(39(53)35(23)25(37(51)41(31)55)17-49-29-13-9-7-11-27(29)43(44,45)46)34-22(6)16-24-32(20(3)4)42(56)38(52)26(36(24)40(34)54)18-50-30-14-10-8-12-28(30)48-47/h7-20,49-50,53-56H,1-6H3/q-1/b25-17-,26-18+
InChIKeyOQIMURRNNOXOCG-WTHRLWDASA-N
MW881.68 g/mol
LogP7.47
Rot. Bonds8

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

(1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one (PubChem CID 163782978) has the molecular formula C43H38F4IN2O6- and a molecular weight of 881.68 g/mol. Its IUPAC name is (1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one.

Molecular Properties

Compound Name(1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one
PubChem CID163782978
Molecular FormulaC43H38F4IN2O6-
Molecular Weight881.68 g/mol
Exact Mass881.17
IUPAC Name(1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccccc1[I-]F)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccccc1C(F)(F)F)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C43H38F4IN2O6/c1-19(2)31-23-15-21(5)33(39(53)35(23)25(37(51)41(31)55)17-49-29-13-9-7-11-27(29)43(44,45)46)34-22(6)16-24-32(20(3)4)42(56)38(52)26(36(24)40(34)54)18-50-30-14-10-8-12-28(30)48-47/h7-20,49-50,53-56H,1-6H3/q-1/b25-17-,26-18+
InChIKeyOQIMURRNNOXOCG-WTHRLWDASA-N
XLogP7.47
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.68
LogP ≤ 57.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one?
The IUPAC name of (1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one (CID 163782978) is (1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one.
What is the SMILES notation for (1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one?
The canonical SMILES for (1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccccc1[I-]F)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccccc1C(F)(F)F)C(=O)C(O)=C2C(C)C.
What is the InChIKey of (1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one?
The InChIKey is OQIMURRNNOXOCG-WTHRLWDASA-N. The full InChI is InChI=1S/C43H38F4IN2O6/c1-19(2)31-23-15-21(5)33(39(53)35(23)25(37(51)41(31)55)17-49-29-13-9-7-11-27(29)43(44,45)46)34-22(6)16-24-32(20(3)4)42(56)38(52)26(36(24)40(34)54)18-50-30-14-10-8-12-28(30)48-47/h7-20,49-50,53-56H,1-6H3/q-1/b25-17-,26-18+.
What are the key properties of (1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one?
(1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one has a molecular weight of 881.68 g/mol, XLogP of 7.47, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-7-[(8E)-8-[(2-fluoroiodanuidylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one is sourced from PubChem (CID 163782978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).