1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine

C23H27Cl2NO4 — CID 139900542

IUPAC1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine
SMILESCC(COc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)=NOCC(C)(C)C
InChIInChI=1S/C23H27Cl2NO4/c1-17(26-29-16-23(2,3)4)15-28-19-7-11-21(12-8-19)30-20-9-5-18(6-10-20)27-14-13-22(24)25/h5-13H,14-16H2,1-4H3
InChIKeyKRBLOJFDWBCGFJ-UHFFFAOYSA-N
MW452.38 g/mol
LogP6.99
Rot. Bonds10

About 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine

1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine (PubChem CID 139900542) has the molecular formula C23H27Cl2NO4 and a molecular weight of 452.38 g/mol. Its IUPAC name is 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine.

Molecular Properties

Compound Name1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine
PubChem CID139900542
Molecular FormulaC23H27Cl2NO4
Molecular Weight452.38 g/mol
Exact Mass451.13
IUPAC Name1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine
SMILESCC(COc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)=NOCC(C)(C)C
InChIInChI=1S/C23H27Cl2NO4/c1-17(26-29-16-23(2,3)4)15-28-19-7-11-21(12-8-19)30-20-9-5-18(6-10-20)27-14-13-22(24)25/h5-13H,14-16H2,1-4H3
InChIKeyKRBLOJFDWBCGFJ-UHFFFAOYSA-N
XLogP6.99
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 56.99
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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Related Compounds

N-butan-2-yloxy-1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]propan-2-imine
CID 139900522
4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine
CID 139900475
4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2-ethoxyimino-3,3-dimethylbutyl)aniline
CID 139900407
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-(4-methylphenyl)ethanone
CID 139900510
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone
CID 139900449
4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline
CID 139900506
4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline
CID 139900568
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine
CID 139900552
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine
CID 139900585
3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one
CID 139900535
6-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-naphthalen-1-imine
CID 139900584
1-(5,5-dichloropent-4-enoxy)-4-(2-methylprop-2-enoxy)benzene
CID 71409026

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine?
The IUPAC name of 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine (CID 139900542) is 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine.
What is the SMILES notation for 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine?
The canonical SMILES for 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine is CC(COc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)=NOCC(C)(C)C.
What is the InChIKey of 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine?
The InChIKey is KRBLOJFDWBCGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO4/c1-17(26-29-16-23(2,3)4)15-28-19-7-11-21(12-8-19)30-20-9-5-18(6-10-20)27-14-13-22(24)25/h5-13H,14-16H2,1-4H3.
What are the key properties of 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine?
1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine has a molecular weight of 452.38 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine is sourced from PubChem (CID 139900542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).