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

C26H32F3NO4 — CID 22962470

IUPAC(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OC(C)CC(C)Oc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C26H32F3NO4/c1-7-8-12-32-23-13-17(2)24(18(3)14-23)34-20(5)15-19(4)33-22-11-9-10-21(16-22)25(30-31-6)26(27,28)29/h7-11,13-14,16,19-20H,12,15H2,1-6H3/b8-7+,30-25-
InChIKeyCRGOAVNSPVUTHS-ADPKLCDYSA-N
MW479.54 g/mol
LogP6.80
Rot. Bonds11

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

(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962470) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

Compound Name(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
PubChem CID22962470
Molecular FormulaC26H32F3NO4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OC(C)CC(C)Oc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C26H32F3NO4/c1-7-8-12-32-23-13-17(2)24(18(3)14-23)34-20(5)15-19(4)33-22-11-9-10-21(16-22)25(30-31-6)26(27,28)29/h7-11,13-14,16,19-20H,12,15H2,1-6H3/b8-7+,30-25-
InChIKeyCRGOAVNSPVUTHS-ADPKLCDYSA-N
XLogP6.80
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.80
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'}

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Related Compounds

(5R)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561710
(5S)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561711
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
5-(4-Fluoro-3-phenoxyphenyl)-3-(4-methylphenyl)-4,5-dihydroisoxazole
CID 139070093
5-(4-Fluoro-3-phenoxyphenyl)-3-phenyl-4,5-dihydroisoxazole
CID 139070320
(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine
CID 5466307
1-(4-((3,5-Bis(trifluoromethyl)benzyl)oxy)phenyl)ethanone oxime
CID 5469235
1-(4-fluorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine
CID 122177255
(E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18429573
(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 18429653
(E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430001

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The IUPAC name of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962470) is (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.
What is the SMILES notation for (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The canonical SMILES for (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OC(C)CC(C)Oc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1.
What is the InChIKey of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The InChIKey is CRGOAVNSPVUTHS-ADPKLCDYSA-N. The full InChI is InChI=1S/C26H32F3NO4/c1-7-8-12-32-23-13-17(2)24(18(3)14-23)34-20(5)15-19(4)33-22-11-9-10-21(16-22)25(30-31-6)26(27,28)29/h7-11,13-14,16,19-20H,12,15H2,1-6H3/b8-7+,30-25-.
What are the key properties of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 479.54 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).