1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine

C26H35NO4 — CID 158579292

IUPAC1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCOc2ccc(C(C)=NOC)cc2)c(C)c1
InChIInChI=1S/C26H35NO4/c1-6-7-15-30-25-18-20(2)26(21(3)19-25)31-17-10-8-9-16-29-24-13-11-23(12-14-24)22(4)27-28-5/h6-7,11-14,18-19H,8-10,15-17H2,1-5H3/b7-6+,27-22?
InChIKeyYMZVJGHLIAJYEC-GZXNERMOSA-N
MW425.57 g/mol
LogP6.26
Rot. Bonds13

About 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine

1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine (PubChem CID 158579292) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine.

Molecular Properties

Compound Name1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
PubChem CID158579292
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCOc2ccc(C(C)=NOC)cc2)c(C)c1
InChIInChI=1S/C26H35NO4/c1-6-7-15-30-25-18-20(2)26(21(3)19-25)31-17-10-8-9-16-29-24-13-11-23(12-14-24)22(4)27-28-5/h6-7,11-14,18-19H,8-10,15-17H2,1-5H3/b7-6+,27-22?
InChIKeyYMZVJGHLIAJYEC-GZXNERMOSA-N
XLogP6.26
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
tris(1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]phenyl]-N-methoxyethanimine);ethane
CID 161032931
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]-3-methylbutoxy]phenyl]-N-methoxyethanimine
CID 158653347
(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine
CID 22962648
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine
CID 22962824
1-[4-[[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]cyclohexyl]methoxy]phenyl]-N-methoxyethanimine
CID 157432472
1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
CID 158938958
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane
CID 91300690

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine?
The IUPAC name of 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine (CID 158579292) is 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine.
What is the SMILES notation for 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine?
The canonical SMILES for 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCCOc2ccc(C(C)=NOC)cc2)c(C)c1.
What is the InChIKey of 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine?
The InChIKey is YMZVJGHLIAJYEC-GZXNERMOSA-N. The full InChI is InChI=1S/C26H35NO4/c1-6-7-15-30-25-18-20(2)26(21(3)19-25)31-17-10-8-9-16-29-24-13-11-23(12-14-24)22(4)27-28-5/h6-7,11-14,18-19H,8-10,15-17H2,1-5H3/b7-6+,27-22?.
What are the key properties of 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine?
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine has a molecular weight of 425.57 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine is sourced from PubChem (CID 158579292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).