(E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine

C23H29NO2S — CID 22962704

IUPAC(E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/CSc1cc(C)c(OCCCc2ccc(/C=N/OC)cc2)c(C)c1
InChIInChI=1S/C23H29NO2S/c1-5-6-14-27-22-15-18(2)23(19(3)16-22)26-13-7-8-20-9-11-21(12-10-20)17-24-25-4/h5-6,9-12,15-17H,7-8,13-14H2,1-4H3/b6-5+,24-17+
InChIKeyBBSMDRIYSKWRAZ-ZVLYUEHQSA-N
MW383.56 g/mol
LogP5.96
Rot. Bonds10

About (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine

(E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine (PubChem CID 22962704) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
PubChem CID22962704
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name(E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/CSc1cc(C)c(OCCCc2ccc(/C=N/OC)cc2)c(C)c1
InChIInChI=1S/C23H29NO2S/c1-5-6-14-27-22-15-18(2)23(19(3)16-22)26-13-7-8-20-9-11-21(12-10-20)17-24-25-4/h5-6,9-12,15-17H,7-8,13-14H2,1-4H3/b6-5+,24-17+
InChIKeyBBSMDRIYSKWRAZ-ZVLYUEHQSA-N
XLogP5.96
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine with MolForge

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Related Compounds

1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine
CID 90718358
(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-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanylmethyl]phenyl]-N-methoxymethanimine
CID 91560295
2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
CID 160958113
(E)-2-[[4-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octyl]phenyl]methoxy]-N-methoxyethanimine
CID 23379545
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(E)-1-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379236
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine
CID 59905196
1-[4-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxymethyl]phenyl]-N-methoxyethanimine;1-[4-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]butyl]phenyl]-N-methoxymethanimine;1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxymethyl]phenyl]-N-methoxyethanimine;1-[4-[3-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]propyl]phenyl]-N-methoxymethanimine;1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenyl]-N-methoxyethanimine;1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxymethyl]phenyl]-N-methoxyethanimine;1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine;ethane
CID 160543311

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine (CID 22962704) is (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine is C/C=C/CSc1cc(C)c(OCCCc2ccc(/C=N/OC)cc2)c(C)c1.
What is the InChIKey of (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine?
The InChIKey is BBSMDRIYSKWRAZ-ZVLYUEHQSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-5-6-14-27-22-15-18(2)23(19(3)16-22)26-13-7-8-20-9-11-21(12-10-20)17-24-25-4/h5-6,9-12,15-17H,7-8,13-14H2,1-4H3/b6-5+,24-17+.
What are the key properties of (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine?
(E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine has a molecular weight of 383.56 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 22962704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).