(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine

C28H39NO5 — CID 22962840

IUPAC(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCCCOCc2ccc(OC/C(C)=N/OC)cc2)c(C)c1
InChIInChI=1S/C28H39NO5/c1-6-7-16-32-27-18-22(2)28(23(3)19-27)33-17-10-8-9-15-31-21-25-11-13-26(14-12-25)34-20-24(4)29-30-5/h6-7,11-14,18-19H,8-10,15-17,20-21H2,1-5H3/b7-6+,29-24+
InChIKeyORXGBNGVXXWPED-MJSMXXMUSA-N
MW469.62 g/mol
LogP6.43
Rot. Bonds16

About (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine

(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine (PubChem CID 22962840) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine.

Molecular Properties

Compound Name(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
PubChem CID22962840
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Name(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCCCOCc2ccc(OC/C(C)=N/OC)cc2)c(C)c1
InChIInChI=1S/C28H39NO5/c1-6-7-16-32-27-18-22(2)28(23(3)19-27)33-17-10-8-9-15-31-21-25-11-13-26(14-12-25)34-20-24(4)29-30-5/h6-7,11-14,18-19H,8-10,15-17,20-21H2,1-5H3/b7-6+,29-24+
InChIKeyORXGBNGVXXWPED-MJSMXXMUSA-N
XLogP6.43
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 56.43
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 (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine with MolForge

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Related Compounds

1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 160879793
2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine
CID 160879801
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
CID 22962576
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
(E)-2-[[4-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octyl]phenyl]methoxy]-N-methoxyethanimine
CID 23379545
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
CID 23379558
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]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminopropyl)hexan-1-amine
CID 90730400
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 23379552

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine?
The IUPAC name of (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine (CID 22962840) is (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine.
What is the SMILES notation for (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine?
The canonical SMILES for (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine is C/C=C/COc1cc(C)c(OCCCCCOCc2ccc(OC/C(C)=N/OC)cc2)c(C)c1.
What is the InChIKey of (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine?
The InChIKey is ORXGBNGVXXWPED-MJSMXXMUSA-N. The full InChI is InChI=1S/C28H39NO5/c1-6-7-16-32-27-18-22(2)28(23(3)19-27)33-17-10-8-9-15-31-21-25-11-13-26(14-12-25)34-20-24(4)29-30-5/h6-7,11-14,18-19H,8-10,15-17,20-21H2,1-5H3/b7-6+,29-24+.
What are the key properties of (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine?
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine has a molecular weight of 469.62 g/mol, XLogP of 6.43, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine is sourced from PubChem (CID 22962840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).