(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine

C26H33Cl2NO4 — CID 18429885

IUPAC(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOC/C=N/OCc1ccccc1
InChIInChI=1S/C26H33Cl2NO4/c1-3-22-18-24(31-16-12-25(27)28)19-23(4-2)26(22)32-15-9-8-14-30-17-13-29-33-20-21-10-6-5-7-11-21/h5-7,10-13,18-19H,3-4,8-9,14-17,20H2,1-2H3/b29-13+
InChIKeyVHLKKKJFJZHPEB-VFLNYLIXSA-N
MW494.46 g/mol
LogP6.89
Rot. Bonds16

About (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine

(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine (PubChem CID 18429885) has the molecular formula C26H33Cl2NO4 and a molecular weight of 494.46 g/mol. Its IUPAC name is (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine.

Molecular Properties

Compound Name(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine
PubChem CID18429885
Molecular FormulaC26H33Cl2NO4
Molecular Weight494.46 g/mol
Exact Mass493.18
IUPAC Name(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOC/C=N/OCc1ccccc1
InChIInChI=1S/C26H33Cl2NO4/c1-3-22-18-24(31-16-12-25(27)28)19-23(4-2)26(22)32-15-9-8-14-30-17-13-29-33-20-21-10-6-5-7-11-21/h5-7,10-13,18-19H,3-4,8-9,14-17,20H2,1-2H3/b29-13+
InChIKeyVHLKKKJFJZHPEB-VFLNYLIXSA-N
XLogP6.89
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 56.89
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-ethoxy-3-[4-[(3-methylphenyl)methyl]phenoxy]propan-1-imine
CID 14562484
(E)-2-methyl-N-[2-[4-(3-methylphenoxy)phenoxy]ethoxy]propan-1-imine
CID 14562487
3-(4-(M-Tolyloxy)phenoxy)propanal O-ethyl oxime
CID 14577797
3-(4-(M-Tolyloxy)phenoxy)propanal O-isopropyl oxime
CID 14577798
(NE)-N-[(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enylidene]hydroxylamine
CID 44411018
(NE)-N-[(E)-3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enylidene]hydroxylamine
CID 44411019
(E)-2-(4-benzylphenoxy)-N-propoxyethanimine
CID 13629743
(E)-N-ethoxy-2-[4-(3-ethylphenoxy)phenoxy]ethanimine
CID 76308836
(E)-N-ethoxy-2-[4-(4-ethylphenoxy)phenoxy]ethanimine
CID 76312507
(E)-N-ethoxy-2-[4-(4-propylphenoxy)phenoxy]ethanimine
CID 76312508
(E)-2-[4-(3,5-dimethylphenoxy)phenoxy]-N-ethoxyethanimine
CID 76312537
(E)-2-(4-benzylphenoxy)-N-ethoxyethanimine
CID 76312541

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine?
The IUPAC name of (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine (CID 18429885) is (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine.
What is the SMILES notation for (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine?
The canonical SMILES for (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOC/C=N/OCc1ccccc1.
What is the InChIKey of (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine?
The InChIKey is VHLKKKJFJZHPEB-VFLNYLIXSA-N. The full InChI is InChI=1S/C26H33Cl2NO4/c1-3-22-18-24(31-16-12-25(27)28)19-23(4-2)26(22)32-15-9-8-14-30-17-13-29-33-20-21-10-6-5-7-11-21/h5-7,10-13,18-19H,3-4,8-9,14-17,20H2,1-2H3/b29-13+.
What are the key properties of (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine?
(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine has a molecular weight of 494.46 g/mol, XLogP of 6.89, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-phenylmethoxyethanimine is sourced from PubChem (CID 18429885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).