(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine

C26H35NO4 — CID 22962648

IUPAC(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCC(C)(C)COc2ccc(/C(C)=N/OC)cc2)c(C)c1
InChIInChI=1S/C26H35NO4/c1-8-9-14-29-24-15-19(2)25(20(3)16-24)31-18-26(5,6)17-30-23-12-10-22(11-13-23)21(4)27-28-7/h8-13,15-16H,14,17-18H2,1-7H3/b9-8+,27-21+
InChIKeyBCPKPFUIMVGHHP-PQOXHIORSA-N
MW425.57 g/mol
LogP6.11
Rot. Bonds11

About (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine

(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine (PubChem CID 22962648) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine
PubChem CID22962648
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCC(C)(C)COc2ccc(/C(C)=N/OC)cc2)c(C)c1
InChIInChI=1S/C26H35NO4/c1-8-9-14-29-24-15-19(2)25(20(3)16-24)31-18-26(5,6)17-30-23-12-10-22(11-13-23)21(4)27-28-7/h8-13,15-16H,14,17-18H2,1-7H3/b9-8+,27-21+
InChIKeyBCPKPFUIMVGHHP-PQOXHIORSA-N
XLogP6.11
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
1-[4-[[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]cyclohexyl]methoxy]phenyl]-N-methoxyethanimine
CID 157432472
1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-3-methylbutoxy]phenyl]-N-methoxyethanimine
CID 158653347
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 59905189
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine
CID 22963017
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 158594605
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567
1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine
CID 160806894
1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine
CID 90751159

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine?
The IUPAC name of (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine (CID 22962648) is (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine.
What is the SMILES notation for (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine?
The canonical SMILES for (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCC(C)(C)COc2ccc(/C(C)=N/OC)cc2)c(C)c1.
What is the InChIKey of (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine?
The InChIKey is BCPKPFUIMVGHHP-PQOXHIORSA-N. The full InChI is InChI=1S/C26H35NO4/c1-8-9-14-29-24-15-19(2)25(20(3)16-24)31-18-26(5,6)17-30-23-12-10-22(11-13-23)21(4)27-28-7/h8-13,15-16H,14,17-18H2,1-7H3/b9-8+,27-21+.
What are the key properties of (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine?
(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine has a molecular weight of 425.57 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine is sourced from PubChem (CID 22962648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).