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

C23H25Cl4NO4 — CID 22963742

IUPACN-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine
SMILESCC(C)=NOc1ccc(OCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C23H25Cl4NO4/c1-16(2)28-32-18-8-6-17(7-9-18)29-11-4-3-5-12-31-23-20(24)14-19(15-21(23)25)30-13-10-22(26)27/h6-10,14-15H,3-5,11-13H2,1-2H3
InChIKeyVKYSFQXLGRUTJY-UHFFFAOYSA-N
MW521.27 g/mol
LogP8.09
Rot. Bonds13

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

N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine (PubChem CID 22963742) has the molecular formula C23H25Cl4NO4 and a molecular weight of 521.27 g/mol. Its IUPAC name is N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine
PubChem CID22963742
Molecular FormulaC23H25Cl4NO4
Molecular Weight521.27 g/mol
Exact Mass519.05
IUPAC NameN-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine
SMILESCC(C)=NOc1ccc(OCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C23H25Cl4NO4/c1-16(2)28-32-18-8-6-17(7-9-18)29-11-4-3-5-12-31-23-20(24)14-19(15-21(23)25)30-13-10-22(26)27/h6-10,14-15H,3-5,11-13H2,1-2H3
InChIKeyVKYSFQXLGRUTJY-UHFFFAOYSA-N
XLogP8.09
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.27
LogP ≤ 58.09
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine?
The IUPAC name of N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine (CID 22963742) is N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine.
What is the SMILES notation for N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine?
The canonical SMILES for N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine is CC(C)=NOc1ccc(OCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.
What is the InChIKey of N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine?
The InChIKey is VKYSFQXLGRUTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl4NO4/c1-16(2)28-32-18-8-6-17(7-9-18)29-11-4-3-5-12-31-23-20(24)14-19(15-21(23)25)30-13-10-22(26)27/h6-10,14-15H,3-5,11-13H2,1-2H3.
What are the key properties of N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine?
N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine has a molecular weight of 521.27 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine is sourced from PubChem (CID 22963742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).