(E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine

C21H24FNO3 — CID 22963107

IUPAC(E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OC/C(=N/OC)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C21H24FNO3/c1-5-6-11-25-19-12-15(2)21(16(3)13-19)26-14-20(23-24-4)17-7-9-18(22)10-8-17/h5-10,12-13H,11,14H2,1-4H3/b6-5+,23-20-
InChIKeyLZBLMIIOPUKKNU-IXDNFEQWSA-N
MW357.43 g/mol
LogP4.83
Rot. Bonds8

About (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine

(E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine (PubChem CID 22963107) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine
PubChem CID22963107
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name(E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OC/C(=N/OC)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C21H24FNO3/c1-5-6-11-25-19-12-15(2)21(16(3)13-19)26-14-20(23-24-4)17-7-9-18(22)10-8-17/h5-10,12-13H,11,14H2,1-4H3/b6-5+,23-20-
InChIKeyLZBLMIIOPUKKNU-IXDNFEQWSA-N
XLogP4.83
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.83
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

(5R)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561710
(5R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562094
(5R)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562096
2-(4-fluorophenoxy)-1-(4-methoxyphenyl)-1-ethanone O-methyloxime
CID 5523604
(NE)-N-[(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enylidene]hydroxylamine
CID 44411018
N-(2-phenyl-8-prop-2-enylchromen-4-ylidene)hydroxylamine
CID 49831023
(5S)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561711
(5S)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562095
(5S)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562209
(NZ)-N-[1-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]ethylidene]hydroxylamine
CID 44275388
(E)-N-ethoxy-2-[4-(3-ethylphenoxy)phenoxy]ethanimine
CID 76308836
(E)-2-[4-(3,5-dimethylphenoxy)phenoxy]-N-ethoxyethanimine
CID 76312537

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine?
The IUPAC name of (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine (CID 22963107) is (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine.
What is the SMILES notation for (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine?
The canonical SMILES for (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine is C/C=C/COc1cc(C)c(OC/C(=N/OC)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine?
The InChIKey is LZBLMIIOPUKKNU-IXDNFEQWSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-5-6-11-25-19-12-15(2)21(16(3)13-19)26-14-20(23-24-4)17-7-9-18(22)10-8-17/h5-10,12-13H,11,14H2,1-4H3/b6-5+,23-20-.
What are the key properties of (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine?
(E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine has a molecular weight of 357.43 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine is sourced from PubChem (CID 22963107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).