(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine

C21H25NO3 — CID 91184024

IUPAC(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCc2ccc(/C=N\OC)cc2)c(C)c1
InChIInChI=1S/C21H25NO3/c1-5-6-11-24-20-12-16(2)21(17(3)13-20)25-15-19-9-7-18(8-10-19)14-22-23-4/h5-10,12-14H,11,15H2,1-4H3/b6-5+,22-14-
InChIKeyFVMXKCYZPCPPKO-OMAOGNDRSA-N
MW339.44 g/mol
LogP4.82
Rot. Bonds8

About (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine

(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine (PubChem CID 91184024) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
PubChem CID91184024
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCc2ccc(/C=N\OC)cc2)c(C)c1
InChIInChI=1S/C21H25NO3/c1-5-6-11-24-20-12-16(2)21(17(3)13-20)25-15-19-9-7-18(8-10-19)14-22-23-4/h5-10,12-14H,11,15H2,1-4H3/b6-5+,22-14-
InChIKeyFVMXKCYZPCPPKO-OMAOGNDRSA-N
XLogP4.82
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.82
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-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304
(E)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxymethanimine
CID 22962617
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanylmethyl]phenyl]-N-methoxymethanimine
CID 91560295
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
CID 158831631
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
CID 22963315
(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
CID 91544857
(Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane
CID 91086195
(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
CID 90960837
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine
CID 91469277

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine?
The IUPAC name of (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine (CID 91184024) is (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine.
What is the SMILES notation for (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine?
The canonical SMILES for (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OCc2ccc(/C=N\OC)cc2)c(C)c1.
What is the InChIKey of (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine?
The InChIKey is FVMXKCYZPCPPKO-OMAOGNDRSA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-6-11-24-20-12-16(2)21(17(3)13-20)25-15-19-9-7-18(8-10-19)14-22-23-4/h5-10,12-14H,11,15H2,1-4H3/b6-5+,22-14-.
What are the key properties of (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine?
(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine has a molecular weight of 339.44 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 91184024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).