(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine

C30H43NO4 — CID 22962874

IUPAC(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCCCCCOc2ccc(/C(C)=N/OC)cc2)c(C)c1
InChIInChI=1S/C30H43NO4/c1-6-7-19-34-29-22-24(2)30(25(3)23-29)35-21-14-12-10-8-9-11-13-20-33-28-17-15-27(16-18-28)26(4)31-32-5/h6-7,15-18,22-23H,8-14,19-21H2,1-5H3/b7-6+,31-26+
InChIKeyZYVYXPBBPCGNBZ-BHYINFKFSA-N
MW481.68 g/mol
LogP7.82
Rot. Bonds17

About (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine

(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine (PubChem CID 22962874) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
PubChem CID22962874
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCCCCCOc2ccc(/C(C)=N/OC)cc2)c(C)c1
InChIInChI=1S/C30H43NO4/c1-6-7-19-34-29-22-24(2)30(25(3)23-29)35-21-14-12-10-8-9-11-13-20-33-28-17-15-27(16-18-28)26(4)31-32-5/h6-7,15-18,22-23H,8-14,19-21H2,1-5H3/b7-6+,31-26+
InChIKeyZYVYXPBBPCGNBZ-BHYINFKFSA-N
XLogP7.82
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 57.82
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

1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
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 (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine?
The IUPAC name of (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine (CID 22962874) is (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine.
What is the SMILES notation for (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine?
The canonical SMILES for (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCCCCCCOc2ccc(/C(C)=N/OC)cc2)c(C)c1.
What is the InChIKey of (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine?
The InChIKey is ZYVYXPBBPCGNBZ-BHYINFKFSA-N. The full InChI is InChI=1S/C30H43NO4/c1-6-7-19-34-29-22-24(2)30(25(3)23-29)35-21-14-12-10-8-9-11-13-20-33-28-17-15-27(16-18-28)26(4)31-32-5/h6-7,15-18,22-23H,8-14,19-21H2,1-5H3/b7-6+,31-26+.
What are the key properties of (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine?
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine has a molecular weight of 481.68 g/mol, XLogP of 7.82, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine is sourced from PubChem (CID 22962874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).