4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline

C23H28Cl2N2O3 — CID 139900568

IUPAC4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline
SMILESCON=C(COc1ccc(N(C)c2ccc(OCC=C(Cl)Cl)cc2)cc1)C(C)(C)C
InChIInChI=1S/C23H28Cl2N2O3/c1-23(2,3)21(26-28-5)16-30-20-12-8-18(9-13-20)27(4)17-6-10-19(11-7-17)29-15-14-22(24)25/h6-14H,15-16H2,1-5H3
InChIKeyCGEMMGOEUMURJO-UHFFFAOYSA-N
MW451.39 g/mol
LogP6.58
Rot. Bonds9

About 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline

4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline (PubChem CID 139900568) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline.

Molecular Properties

Compound Name4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline
PubChem CID139900568
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline
SMILESCON=C(COc1ccc(N(C)c2ccc(OCC=C(Cl)Cl)cc2)cc1)C(C)(C)C
InChIInChI=1S/C23H28Cl2N2O3/c1-23(2,3)21(26-28-5)16-30-20-12-8-18(9-13-20)27(4)17-6-10-19(11-7-17)29-15-14-22(24)25/h6-14H,15-16H2,1-5H3
InChIKeyCGEMMGOEUMURJO-UHFFFAOYSA-N
XLogP6.58
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 56.58
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline?
The IUPAC name of 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline (CID 139900568) is 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline.
What is the SMILES notation for 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline?
The canonical SMILES for 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline is CON=C(COc1ccc(N(C)c2ccc(OCC=C(Cl)Cl)cc2)cc1)C(C)(C)C.
What is the InChIKey of 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline?
The InChIKey is CGEMMGOEUMURJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-23(2,3)21(26-28-5)16-30-20-12-8-18(9-13-20)27(4)17-6-10-19(11-7-17)29-15-14-22(24)25/h6-14H,15-16H2,1-5H3.
What are the key properties of 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline?
4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline has a molecular weight of 451.39 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline is sourced from PubChem (CID 139900568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).