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

C25H33NO4 — CID 23379266

IUPAC(E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCOC/C(Cc2ccccc2)=N/OC)c(C)c1
InChIInChI=1S/C25H33NO4/c1-5-6-14-29-24-16-20(2)25(21(3)17-24)30-15-10-13-28-19-23(26-27-4)18-22-11-8-7-9-12-22/h5-9,11-12,16-17H,10,13-15,18-19H2,1-4H3/b6-5+,26-23+
InChIKeyASIWOEGLVUNTTR-HWSQIOJYSA-N
MW411.54 g/mol
LogP5.29
Rot. Bonds13

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

(E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine (PubChem CID 23379266) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine.

Molecular Properties

Compound Name(E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine
PubChem CID23379266
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name(E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCOC/C(Cc2ccccc2)=N/OC)c(C)c1
InChIInChI=1S/C25H33NO4/c1-5-6-14-29-24-16-20(2)25(21(3)17-24)30-15-10-13-28-19-23(26-27-4)18-22-11-8-7-9-12-22/h5-9,11-12,16-17H,10,13-15,18-19H2,1-4H3/b6-5+,26-23+
InChIKeyASIWOEGLVUNTTR-HWSQIOJYSA-N
XLogP5.29
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.29
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'}

Analyze (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine with MolForge

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Related Compounds

(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine
CID 23379485
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine
CID 22963179
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine
CID 22963243
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine
CID 22963252
1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine
CID 161425475
(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-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
CID 22962576
(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]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 22962840
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)butan-1-amine;(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)but-2-en-1-amine;2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)ethanamine;7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)heptan-1-amine;6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)hexan-1-amine;8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)octan-1-amine;5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)pentan-1-amine;3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)propan-1-amine;4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyimino-3-phenylpropyl)-N-methylbutan-1-amine;6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyimino-3-phenylpropyl)-N-methylhexan-1-amine;5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyimino-3-phenylpropyl)-N-methylpentan-1-amine;ethane
CID 158008721
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine
CID 22963157

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine?
The IUPAC name of (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine (CID 23379266) is (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine.
What is the SMILES notation for (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine?
The canonical SMILES for (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine is C/C=C/COc1cc(C)c(OCCCOC/C(Cc2ccccc2)=N/OC)c(C)c1.
What is the InChIKey of (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine?
The InChIKey is ASIWOEGLVUNTTR-HWSQIOJYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-6-14-29-24-16-20(2)25(21(3)17-24)30-15-10-13-28-19-23(26-27-4)18-22-11-8-7-9-12-22/h5-9,11-12,16-17H,10,13-15,18-19H2,1-4H3/b6-5+,26-23+.
What are the key properties of (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine?
(E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine has a molecular weight of 411.54 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-3-phenylpropan-2-imine is sourced from PubChem (CID 23379266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).