(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine

C23H24F5NO3 — CID 22962540

IUPAC(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine
SMILESC/C=C/COc1cc(C)c(OCc2cccc(/C(=N/OC)C(F)(F)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C23H24F5NO3/c1-5-6-10-31-19-11-15(2)20(16(3)12-19)32-14-17-8-7-9-18(13-17)21(29-30-4)22(24,25)23(26,27)28/h5-9,11-13H,10,14H2,1-4H3/b6-5+,29-21-
InChIKeyQQOOFPZEQMMPQB-BEWLNUPSSA-N
MW457.44 g/mol
LogP6.39
Rot. Bonds9

About (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine

(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine (PubChem CID 22962540) has the molecular formula C23H24F5NO3 and a molecular weight of 457.44 g/mol. Its IUPAC name is (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine.

Molecular Properties

Compound Name(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine
PubChem CID22962540
Molecular FormulaC23H24F5NO3
Molecular Weight457.44 g/mol
Exact Mass457.17
IUPAC Name(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine
SMILESC/C=C/COc1cc(C)c(OCc2cccc(/C(=N/OC)C(F)(F)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C23H24F5NO3/c1-5-6-10-31-19-11-15(2)20(16(3)12-19)32-14-17-8-7-9-18(13-17)21(29-30-4)22(24,25)23(26,27)28/h5-9,11-13H,10,14H2,1-4H3/b6-5+,29-21-
InChIKeyQQOOFPZEQMMPQB-BEWLNUPSSA-N
XLogP6.39
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine 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-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344280
(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-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344248
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine?
The IUPAC name of (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine (CID 22962540) is (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine.
What is the SMILES notation for (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine?
The canonical SMILES for (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine is C/C=C/COc1cc(C)c(OCc2cccc(/C(=N/OC)C(F)(F)C(F)(F)F)c2)c(C)c1.
What is the InChIKey of (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine?
The InChIKey is QQOOFPZEQMMPQB-BEWLNUPSSA-N. The full InChI is InChI=1S/C23H24F5NO3/c1-5-6-10-31-19-11-15(2)20(16(3)12-19)32-14-17-8-7-9-18(13-17)21(29-30-4)22(24,25)23(26,27)28/h5-9,11-13H,10,14H2,1-4H3/b6-5+,29-21-.
What are the key properties of (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine?
(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine has a molecular weight of 457.44 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine is sourced from PubChem (CID 22962540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).