(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine

C24H31NO4 — CID 23379485

IUPAC(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine
SMILESC/C=C/COc1cc(C)c(OCCCOC/C(=N/OC)c2ccccc2)c(C)c1
InChIInChI=1S/C24H31NO4/c1-5-6-14-28-22-16-19(2)24(20(3)17-22)29-15-10-13-27-18-23(25-26-4)21-11-8-7-9-12-21/h5-9,11-12,16-17H,10,13-15,18H2,1-4H3/b6-5+,25-23-
InChIKeyCJIOMFQWRXHEIK-LDSJIUDCSA-N
MW397.52 g/mol
LogP5.09
Rot. Bonds12

About (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine

(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine (PubChem CID 23379485) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine.

Molecular Properties

Compound Name(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine
PubChem CID23379485
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine
SMILESC/C=C/COc1cc(C)c(OCCCOC/C(=N/OC)c2ccccc2)c(C)c1
InChIInChI=1S/C24H31NO4/c1-5-6-14-28-22-16-19(2)24(20(3)17-22)29-15-10-13-27-18-23(25-26-4)21-11-8-7-9-12-21/h5-9,11-12,16-17H,10,13-15,18H2,1-4H3/b6-5+,25-23-
InChIKeyCJIOMFQWRXHEIK-LDSJIUDCSA-N
XLogP5.09
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.09
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)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
CID 23379558
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 23379552
(E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine
CID 23379266
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine
CID 22963157
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-2-phenylethyl]-N-methylbutan-1-amine
CID 22963177
2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine
CID 161425469
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 158594605
tris(1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]phenyl]-N-methoxyethanimine);ethane
CID 161032931
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine
CID 59905158
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine?
The IUPAC name of (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine (CID 23379485) is (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine.
What is the SMILES notation for (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine?
The canonical SMILES for (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine is C/C=C/COc1cc(C)c(OCCCOC/C(=N/OC)c2ccccc2)c(C)c1.
What is the InChIKey of (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine?
The InChIKey is CJIOMFQWRXHEIK-LDSJIUDCSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-6-14-28-22-16-19(2)24(20(3)17-22)29-15-10-13-27-18-23(25-26-4)21-11-8-7-9-12-21/h5-9,11-12,16-17H,10,13-15,18H2,1-4H3/b6-5+,25-23-.
What are the key properties of (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine?
(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine has a molecular weight of 397.52 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine is sourced from PubChem (CID 23379485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).