4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline

C23H28Cl2N2O3 — CID 139900407

IUPAC4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline
SMILESCCON=C(CNc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)C(C)(C)C
InChIInChI=1S/C23H28Cl2N2O3/c1-5-29-27-21(23(2,3)4)16-26-17-6-8-19(9-7-17)30-20-12-10-18(11-13-20)28-15-14-22(24)25/h6-14,26H,5,15-16H2,1-4H3
InChIKeyPSEMIZLIZLJLIX-UHFFFAOYSA-N
MW451.39 g/mol
LogP7.03
Rot. Bonds10

About 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline

4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline (PubChem CID 139900407) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline.

Molecular Properties

Compound Name4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline
PubChem CID139900407
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline
SMILESCCON=C(CNc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)C(C)(C)C
InChIInChI=1S/C23H28Cl2N2O3/c1-5-29-27-21(23(2,3)4)16-26-17-6-8-19(9-7-17)30-20-12-10-18(11-13-20)28-15-14-22(24)25/h6-14,26H,5,15-16H2,1-4H3
InChIKeyPSEMIZLIZLJLIX-UHFFFAOYSA-N
XLogP7.03
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline
CID 139900506
1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine
CID 139900542
4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline
CID 139900568
N-(2-chloroprop-2-enyl)-4-ethoxyaniline
CID 60679510
4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine
CID 139900475
N-butan-2-yloxy-1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]propan-2-imine
CID 139900522
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine
CID 139900552
6-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-naphthalen-1-imine
CID 139900584
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-(4-methylphenyl)ethanone
CID 139900510
N-[4-(4-ethoxyphenoxy)phenyl]-2,2-dimethylpropanamide
CID 26242416
(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine
CID 18429411
1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole
CID 15984812

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline?
The IUPAC name of 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline (CID 139900407) is 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline.
What is the SMILES notation for 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline?
The canonical SMILES for 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline is CCON=C(CNc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)C(C)(C)C.
What is the InChIKey of 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline?
The InChIKey is PSEMIZLIZLJLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-5-29-27-21(23(2,3)4)16-26-17-6-8-19(9-7-17)30-20-12-10-18(11-13-20)28-15-14-22(24)25/h6-14,26H,5,15-16H2,1-4H3.
What are the key properties of 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline?
4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline has a molecular weight of 451.39 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline is sourced from PubChem (CID 139900407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).