(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine

C24H32N2O3 — CID 22963027

IUPAC(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCc2ccc(/C=N/OC)cn2)c(C)c1
InChIInChI=1S/C24H32N2O3/c1-5-6-13-28-23-15-19(2)24(20(3)16-23)29-14-9-7-8-10-22-12-11-21(17-25-22)18-26-27-4/h5-6,11-12,15-18H,7-10,13-14H2,1-4H3/b6-5+,26-18+
InChIKeyFVCUSMPNAGHDKJ-JBGUQDSRSA-N
MW396.53 g/mol
LogP5.43
Rot. Bonds12

About (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine

(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine (PubChem CID 22963027) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
PubChem CID22963027
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCc2ccc(/C=N/OC)cn2)c(C)c1
InChIInChI=1S/C24H32N2O3/c1-5-6-13-28-23-15-19(2)24(20(3)16-23)29-14-9-7-8-10-22-12-11-21(17-25-22)18-26-27-4/h5-6,11-12,15-18H,7-10,13-14H2,1-4H3/b6-5+,26-18+
InChIKeyFVCUSMPNAGHDKJ-JBGUQDSRSA-N
XLogP5.43
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.43
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-[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
1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
CID 158938958
(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
(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-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379236
(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)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
CID 22963315

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine (CID 22963027) is (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OCCCCCc2ccc(/C=N/OC)cn2)c(C)c1.
What is the InChIKey of (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine?
The InChIKey is FVCUSMPNAGHDKJ-JBGUQDSRSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-6-13-28-23-15-19(2)24(20(3)16-23)29-14-9-7-8-10-22-12-11-21(17-25-22)18-26-27-4/h5-6,11-12,15-18H,7-10,13-14H2,1-4H3/b6-5+,26-18+.
What are the key properties of (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine?
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine has a molecular weight of 396.53 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine is sourced from PubChem (CID 22963027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).