(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

C19H23F3N2O6-2 — CID 45479748

IUPAC(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
SMILESCOCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C([O-])/C=C\C(=O)[O-]
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)/p-2/b20-14+;2-1-
InChIKeyLFMYNZPAVPMEGP-PIDGMYBPSA-L
MW432.40 g/mol
LogP0.24
Rot. Bonds11

About (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine (PubChem CID 45479748) has the molecular formula C19H23F3N2O6-2 and a molecular weight of 432.40 g/mol. Its IUPAC name is (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
PubChem CID45479748
Molecular FormulaC19H23F3N2O6-2
Molecular Weight432.40 g/mol
Exact Mass432.15
IUPAC Name(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
SMILESCOCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C([O-])/C=C\C(=O)[O-]
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)/p-2/b20-14+;2-1-
InChIKeyLFMYNZPAVPMEGP-PIDGMYBPSA-L
XLogP0.24
TPSA137.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
The IUPAC name of (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine (CID 45479748) is (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine.
What is the SMILES notation for (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
The canonical SMILES for (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine is COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
The InChIKey is LFMYNZPAVPMEGP-PIDGMYBPSA-L. 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)/p-2/b20-14+;2-1-.
What are the key properties of (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine has a molecular weight of 432.40 g/mol, XLogP of 0.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine is sourced from PubChem (CID 45479748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).