N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate

C33H33F3N2O9 — CID 176680649

IUPACN-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate
SMILESCOc1ccc(/C=C2\CC(NC(=O)COc3cc[nH+]cc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H32N2O7.C2HF3O2/c1-36-26-7-5-20(15-28(26)38-3)13-22-17-24(33-30(34)19-40-25-9-11-32-12-10-25)18-23(31(22)35)14-21-6-8-27(37-2)29(16-21)39-4;3-2(4,5)1(6)7/h5-16,24H,17-19H2,1-4H3,(H,33,34);(H,6,7)/b22-13+,23-14+;
InChIKeyHRKBCEFTHGAQGC-GIXCQGAQSA-N
MW658.63 g/mol
LogP3.23
Rot. Bonds10

About N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate

N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate (PubChem CID 176680649) has the molecular formula C33H33F3N2O9 and a molecular weight of 658.63 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate
PubChem CID176680649
Molecular FormulaC33H33F3N2O9
Molecular Weight658.63 g/mol
Exact Mass658.21
IUPAC NameN-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate
SMILESCOc1ccc(/C=C2\CC(NC(=O)COc3cc[nH+]cc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H32N2O7.C2HF3O2/c1-36-26-7-5-20(15-28(26)38-3)13-22-17-24(33-30(34)19-40-25-9-11-32-12-10-25)18-23(31(22)35)14-21-6-8-27(37-2)29(16-21)39-4;3-2(4,5)1(6)7/h5-16,24H,17-19H2,1-4H3,(H,33,34);(H,6,7)/b22-13+,23-14+;
InChIKeyHRKBCEFTHGAQGC-GIXCQGAQSA-N
XLogP3.23
TPSA146.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.63
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium
CID 176680619
2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide
CID 176680663
N-cyclopropyl-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7973430
N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 77115441
N-cyclohexyl-2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 168599253
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134282
2-(4-chlorophenoxy)-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7564324
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-cyclohexylacetamide
CID 168533377

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate (CID 176680649) is N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate is COc1ccc(/C=C2\CC(NC(=O)COc3cc[nH+]cc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate?
The InChIKey is HRKBCEFTHGAQGC-GIXCQGAQSA-N. The full InChI is InChI=1S/C31H32N2O7.C2HF3O2/c1-36-26-7-5-20(15-28(26)38-3)13-22-17-24(33-30(34)19-40-25-9-11-32-12-10-25)18-23(31(22)35)14-21-6-8-27(37-2)29(16-21)39-4;3-2(4,5)1(6)7/h5-16,24H,17-19H2,1-4H3,(H,33,34);(H,6,7)/b22-13+,23-14+;.
What are the key properties of N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate?
N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate has a molecular weight of 658.63 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 176680649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).