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

C24H29F4NO3 — CID 91409659

IUPAC(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCc2ccc(/C(=N\OC)C(F)(F)F)cc2F)c(C)c1.CC
InChIInChI=1S/C22H23F4NO3.C2H6/c1-5-6-9-29-18-10-14(2)20(15(3)11-18)30-13-17-8-7-16(12-19(17)23)21(27-28-4)22(24,25)26;1-2/h5-8,10-12H,9,13H2,1-4H3;1-2H3/b6-5+,27-21+;
InChIKeyDASGXMNOXRHDIV-MZUQVILLSA-N
MW455.49 g/mol
LogP6.92
Rot. Bonds8

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

(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane (PubChem CID 91409659) has the molecular formula C24H29F4NO3 and a molecular weight of 455.49 g/mol. Its IUPAC name is (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane.

Molecular Properties

Compound Name(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
PubChem CID91409659
Molecular FormulaC24H29F4NO3
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Name(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCc2ccc(/C(=N\OC)C(F)(F)F)cc2F)c(C)c1.CC
InChIInChI=1S/C22H23F4NO3.C2H6/c1-5-6-9-29-18-10-14(2)20(15(3)11-18)30-13-17-8-7-16(12-19(17)23)21(27-28-4)22(24,25)26;1-2/h5-8,10-12H,9,13H2,1-4H3;1-2H3/b6-5+,27-21+;
InChIKeyDASGXMNOXRHDIV-MZUQVILLSA-N
XLogP6.92
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 56.92
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

1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159411263
(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-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379465
(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-[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
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
(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
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 158594605
(Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379434

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane?
The IUPAC name of (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane (CID 91409659) is (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane.
What is the SMILES notation for (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane?
The canonical SMILES for (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane is C/C=C/COc1cc(C)c(OCc2ccc(/C(=N\OC)C(F)(F)F)cc2F)c(C)c1.CC.
What is the InChIKey of (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane?
The InChIKey is DASGXMNOXRHDIV-MZUQVILLSA-N. The full InChI is InChI=1S/C22H23F4NO3.C2H6/c1-5-6-9-29-18-10-14(2)20(15(3)11-18)30-13-17-8-7-16(12-19(17)23)21(27-28-4)22(24,25)26;1-2/h5-8,10-12H,9,13H2,1-4H3;1-2H3/b6-5+,27-21+;.
What are the key properties of (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane?
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane has a molecular weight of 455.49 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane is sourced from PubChem (CID 91409659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).