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

C24H31NO5 — CID 160879793

IUPAC1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCOCc2ccc(OCC(C)=NOC)cc2)c(C)c1
InChIInChI=1S/C24H31NO5/c1-6-7-12-28-23-13-18(2)24(19(3)14-23)30-17-27-16-21-8-10-22(11-9-21)29-15-20(4)25-26-5/h6-11,13-14H,12,15-17H2,1-5H3/b7-6+,25-20?
InChIKeyDAJYAEYDJPUEEZ-SAMFWHCOSA-N
MW413.51 g/mol
LogP5.21
Rot. Bonds12

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

1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine (PubChem CID 160879793) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine.

Molecular Properties

Compound Name1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine
PubChem CID160879793
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCOCc2ccc(OCC(C)=NOC)cc2)c(C)c1
InChIInChI=1S/C24H31NO5/c1-6-7-12-28-23-13-18(2)24(19(3)14-23)30-17-27-16-21-8-10-22(11-9-21)29-15-20(4)25-26-5/h6-11,13-14H,12,15-17H2,1-5H3/b7-6+,25-20?
InChIKeyDAJYAEYDJPUEEZ-SAMFWHCOSA-N
XLogP5.21
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 22962840
(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
CID 22962576
2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine
CID 160879801
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine
CID 23379547
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 158594605
(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine
CID 90713845
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
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate
CID 158394085
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminopropyl)hexan-1-amine
CID 90730400

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine?
The IUPAC name of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine (CID 160879793) is 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine.
What is the SMILES notation for 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine?
The canonical SMILES for 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine is C/C=C/COc1cc(C)c(OCOCc2ccc(OCC(C)=NOC)cc2)c(C)c1.
What is the InChIKey of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine?
The InChIKey is DAJYAEYDJPUEEZ-SAMFWHCOSA-N. The full InChI is InChI=1S/C24H31NO5/c1-6-7-12-28-23-13-18(2)24(19(3)14-23)30-17-27-16-21-8-10-22(11-9-21)29-15-20(4)25-26-5/h6-11,13-14H,12,15-17H2,1-5H3/b7-6+,25-20?.
What are the key properties of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine?
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine has a molecular weight of 413.51 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine is sourced from PubChem (CID 160879793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).