(E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

C19H25F3N2O6 — CID 170907862

IUPAC(E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
SMILESO=C(O)/C=C/C(=O)O.[2H]C([2H])(N)C([2H])([2H])O/N=C(\CCCCOC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1+/i9D2,11D2;
InChIKeyLFMYNZPAVPMEGP-LHKLGZQNSA-N
MW438.44 g/mol
LogP2.91
Rot. Bonds11

About (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

(E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine (PubChem CID 170907862) has the molecular formula C19H25F3N2O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
PubChem CID170907862
Molecular FormulaC19H25F3N2O6
Molecular Weight438.44 g/mol
Exact Mass438.19
IUPAC Name(E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
SMILESO=C(O)/C=C/C(=O)O.[2H]C([2H])(N)C([2H])([2H])O/N=C(\CCCCOC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1+/i9D2,11D2;
InChIKeyLFMYNZPAVPMEGP-LHKLGZQNSA-N
XLogP2.91
TPSA131.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(Z)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 119090957
(Z)-but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 46781631
but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 172951143
N-[2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]benzamide
CID 169092863
2-[(Z)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 131708504
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;(E)-but-2-enedioic acid
CID 88812782
2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid
CID 173452318
[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 146469578
2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197118
6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid
CID 159551800
[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 146469577

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine (CID 170907862) is (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine is O=C(O)/C=C/C(=O)O.[2H]C([2H])(N)C([2H])([2H])O/N=C(\CCCCOC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
The InChIKey is LFMYNZPAVPMEGP-LHKLGZQNSA-N. The full InChI is InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1+/i9D2,11D2;.
What are the key properties of (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
(E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine has a molecular weight of 438.44 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine is sourced from PubChem (CID 170907862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).