(E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine

C22H23F3N2O2 — CID 59030235

IUPAC(E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine
SMILESC=C(CC)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2/c1-5-15(2)21(27-28-4)20-12-7-6-9-18(20)14-26-29-16(3)17-10-8-11-19(13-17)22(23,24)25/h6-14,16H,2,5H2,1,3-4H3/b26-14+,27-21-
InChIKeyDJSWZYNFKZOUNB-XNTQGQOBSA-N
MW404.43 g/mol
LogP6.13
Rot. Bonds8

About (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine

(E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine (PubChem CID 59030235) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine.

Molecular Properties

Compound Name(E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine
PubChem CID59030235
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine
SMILESC=C(CC)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2/c1-5-15(2)21(27-28-4)20-12-7-6-9-18(20)14-26-29-16(3)17-10-8-11-19(13-17)22(23,24)25/h6-14,16H,2,5H2,1,3-4H3/b26-14+,27-21-
InChIKeyDJSWZYNFKZOUNB-XNTQGQOBSA-N
XLogP6.13
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine?
The IUPAC name of (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine (CID 59030235) is (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine.
What is the SMILES notation for (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine?
The canonical SMILES for (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine is C=C(CC)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine?
The InChIKey is DJSWZYNFKZOUNB-XNTQGQOBSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-5-15(2)21(27-28-4)20-12-7-6-9-18(20)14-26-29-16(3)17-10-8-11-19(13-17)22(23,24)25/h6-14,16H,2,5H2,1,3-4H3/b26-14+,27-21-.
What are the key properties of (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine?
(E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine has a molecular weight of 404.43 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-2-methylidene-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]butan-1-imine is sourced from PubChem (CID 59030235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).