2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine

C27H37NO5 — CID 160879801

IUPAC2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCOCc2ccc(OCC=NOC)cc2)c(C)c1
InChIInChI=1S/C27H37NO5/c1-5-6-16-31-26-19-22(2)27(23(3)20-26)33-17-9-7-8-15-30-21-24-10-12-25(13-11-24)32-18-14-28-29-4/h5-6,10-14,19-20H,7-9,15-18,21H2,1-4H3/b6-5+,28-14?
InChIKeyVZILKUZGVAIRBH-MMDZPMSVSA-N
MW455.60 g/mol
LogP6.04
Rot. Bonds16

About 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine

2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine (PubChem CID 160879801) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine.

Molecular Properties

Compound Name2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine
PubChem CID160879801
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCOCc2ccc(OCC=NOC)cc2)c(C)c1
InChIInChI=1S/C27H37NO5/c1-5-6-16-31-26-19-22(2)27(23(3)20-26)33-17-9-7-8-15-30-21-24-10-12-25(13-11-24)32-18-14-28-29-4/h5-6,10-14,19-20H,7-9,15-18,21H2,1-4H3/b6-5+,28-14?
InChIKeyVZILKUZGVAIRBH-MMDZPMSVSA-N
XLogP6.04
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine with MolForge

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Related Compounds

(E)-2-[[4-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octyl]phenyl]methoxy]-N-methoxyethanimine
CID 23379545
2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
CID 160958113
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 22962840
(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine
CID 59905196
(E)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
(E)-3-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxypropan-1-imine
CID 22963143
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
CID 161425468
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304
(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
(E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962962
(E)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962989
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 160879793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine?
The IUPAC name of 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine (CID 160879801) is 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine.
What is the SMILES notation for 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine?
The canonical SMILES for 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCCOCc2ccc(OCC=NOC)cc2)c(C)c1.
What is the InChIKey of 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine?
The InChIKey is VZILKUZGVAIRBH-MMDZPMSVSA-N. The full InChI is InChI=1S/C27H37NO5/c1-5-6-16-31-26-19-22(2)27(23(3)20-26)33-17-9-7-8-15-30-21-24-10-12-25(13-11-24)32-18-14-28-29-4/h5-6,10-14,19-20H,7-9,15-18,21H2,1-4H3/b6-5+,28-14?.
What are the key properties of 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine?
2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine has a molecular weight of 455.60 g/mol, XLogP of 6.04, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine is sourced from PubChem (CID 160879801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).