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

C23H26F3NO3 — CID 159411263

IUPAC1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCc2ccc(C(=NOC)C(F)(F)F)cc2C)c(C)c1
InChIInChI=1S/C23H26F3NO3/c1-6-7-10-29-20-12-16(3)21(17(4)13-20)30-14-19-9-8-18(11-15(19)2)22(27-28-5)23(24,25)26/h6-9,11-13H,10,14H2,1-5H3/b7-6+,27-22?
InChIKeyRKNIEBRGCGBWMC-GZXNERMOSA-N
MW421.46 g/mol
LogP6.06
Rot. Bonds8

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

1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 159411263) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

Compound Name1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
PubChem CID159411263
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCc2ccc(C(=NOC)C(F)(F)F)cc2C)c(C)c1
InChIInChI=1S/C23H26F3NO3/c1-6-7-10-29-20-12-16(3)21(17(4)13-20)30-14-19-9-8-18(11-15(19)2)22(27-28-5)23(24,25)26/h6-9,11-13H,10,14H2,1-5H3/b7-6+,27-22?
InChIKeyRKNIEBRGCGBWMC-GZXNERMOSA-N
XLogP6.06
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.06
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'}

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Related Compounds

(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
CID 91409659
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379309
(Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379442
(Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962609
(Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379465
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-2-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379308
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379320
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 91200593
1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159806082
heptakis(1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine);1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine;1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane;ethene
CID 158969329
(Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379434
(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine
CID 22963017

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The IUPAC name of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 159411263) is 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine.
What is the SMILES notation for 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The canonical SMILES for 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCc2ccc(C(=NOC)C(F)(F)F)cc2C)c(C)c1.
What is the InChIKey of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The InChIKey is RKNIEBRGCGBWMC-GZXNERMOSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-6-7-10-29-20-12-16(3)21(17(4)13-20)30-14-19-9-8-18(11-15(19)2)22(27-28-5)23(24,25)26/h6-9,11-13H,10,14H2,1-5H3/b7-6+,27-22?.
What are the key properties of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine?
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 421.46 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 159411263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).