(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine

C25H28F3NO4 — CID 22962509

IUPAC(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OC/C=C/COc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C25H28F3NO4/c1-5-6-12-32-22-15-18(2)23(19(3)16-22)33-14-8-7-13-31-21-11-9-10-20(17-21)24(29-30-4)25(26,27)28/h5-11,15-17H,12-14H2,1-4H3/b6-5+,8-7+,29-24-
InChIKeyOYYUAGMIKORPOZ-GMMOIHINSA-N
MW463.50 g/mol
LogP6.19
Rot. Bonds11

About (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine

(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962509) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

Compound Name(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
PubChem CID22962509
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OC/C=C/COc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C25H28F3NO4/c1-5-6-12-32-22-15-18(2)23(19(3)16-22)33-14-8-7-13-31-21-11-9-10-20(17-21)24(29-30-4)25(26,27)28/h5-11,15-17H,12-14H2,1-4H3/b6-5+,8-7+,29-24-
InChIKeyOYYUAGMIKORPOZ-GMMOIHINSA-N
XLogP6.19
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine with MolForge

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Related Compounds

(5R)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561710
2-(4-fluorophenoxy)-1-(4-methoxyphenyl)-1-ethanone O-methyloxime
CID 5523604
(5R)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155732797
(NE)-N-[(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enylidene]hydroxylamine
CID 44411018
(5S)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561711
(NZ)-N-[1-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]ethylidene]hydroxylamine
CID 44275388
(E)-N-ethoxy-2-[4-[3-(trifluoromethyl)phenoxy]phenoxy]ethanimine
CID 76316020
(E)-N-ethoxy-2-[4-[2-(trifluoromethyl)phenoxy]phenoxy]ethanimine
CID 76316042
(5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344282
N-[1,2-bis(3-methoxyphenyl)ethylidene]hydroxylamine
CID 231096
7-Phenyl-3,4-dihydro-2H-1,5,6-benzodioxazonine
CID 5789551
5-(4-Fluoro-3-phenoxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole
CID 71445316

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The IUPAC name of (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962509) is (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.
What is the SMILES notation for (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The canonical SMILES for (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OC/C=C/COc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1.
What is the InChIKey of (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The InChIKey is OYYUAGMIKORPOZ-GMMOIHINSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-5-6-12-32-22-15-18(2)23(19(3)16-22)33-14-8-7-13-31-21-11-9-10-20(17-21)24(29-30-4)25(26,27)28/h5-11,15-17H,12-14H2,1-4H3/b6-5+,8-7+,29-24-.
What are the key properties of (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 463.50 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).