N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine

C17H21Cl4NO3 — CID 18429919

IUPACN-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
SMILESCC(C)=NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C17H21Cl4NO3/c1-12(2)22-25-8-5-3-4-7-24-17-14(18)10-13(11-15(17)19)23-9-6-16(20)21/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyZIQJNVXPVIRYKJ-UHFFFAOYSA-N
MW429.17 g/mol
LogP6.65
Rot. Bonds11

About N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine

N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine (PubChem CID 18429919) has the molecular formula C17H21Cl4NO3 and a molecular weight of 429.17 g/mol. Its IUPAC name is N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine.

Molecular Properties

Compound NameN-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
PubChem CID18429919
Molecular FormulaC17H21Cl4NO3
Molecular Weight429.17 g/mol
Exact Mass427.03
IUPAC NameN-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
SMILESCC(C)=NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C17H21Cl4NO3/c1-12(2)22-25-8-5-3-4-7-24-17-14(18)10-13(11-15(17)19)23-9-6-16(20)21/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyZIQJNVXPVIRYKJ-UHFFFAOYSA-N
XLogP6.65
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.17
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine?
The IUPAC name of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine (CID 18429919) is N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine.
What is the SMILES notation for N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine?
The canonical SMILES for N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine is CC(C)=NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine?
The InChIKey is ZIQJNVXPVIRYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl4NO3/c1-12(2)22-25-8-5-3-4-7-24-17-14(18)10-13(11-15(17)19)23-9-6-16(20)21/h6,10-11H,3-5,7-9H2,1-2H3.
What are the key properties of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine?
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine has a molecular weight of 429.17 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine is sourced from PubChem (CID 18429919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).