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

C17H21Cl3FNO3 — CID 23379674

IUPACN-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
SMILESCC(C)=NOCCCCCOc1c(Cl)cc(OC/C=C(\F)Cl)cc1Cl
InChIInChI=1S/C17H21Cl3FNO3/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/b16-6-
InChIKeyQXQIOIUGIDKUPP-SOFYXZRVSA-N
MW412.72 g/mol
LogP6.38
Rot. Bonds11

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

N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine (PubChem CID 23379674) has the molecular formula C17H21Cl3FNO3 and a molecular weight of 412.72 g/mol. Its IUPAC name is N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine.

Molecular Properties

Compound NameN-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
PubChem CID23379674
Molecular FormulaC17H21Cl3FNO3
Molecular Weight412.72 g/mol
Exact Mass411.06
IUPAC NameN-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
SMILESCC(C)=NOCCCCCOc1c(Cl)cc(OC/C=C(\F)Cl)cc1Cl
InChIInChI=1S/C17H21Cl3FNO3/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/b16-6-
InChIKeyQXQIOIUGIDKUPP-SOFYXZRVSA-N
XLogP6.38
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 56.38
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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Related Compounds

N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine
CID 22964033
N-[4-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]butoxy]propan-2-imine
CID 22963662
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
CID 22963850
N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
CID 22963639
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
CID 22963651
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[4-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636
N-[4-[4-[(Z)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 59910240
N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine
CID 22963599
N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963515

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine?
The IUPAC name of N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine (CID 23379674) is N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine.
What is the SMILES notation for N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine?
The canonical SMILES for N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine is CC(C)=NOCCCCCOc1c(Cl)cc(OC/C=C(\F)Cl)cc1Cl.
What is the InChIKey of N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine?
The InChIKey is QXQIOIUGIDKUPP-SOFYXZRVSA-N. The full InChI is InChI=1S/C17H21Cl3FNO3/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/b16-6-.
What are the key properties of N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine?
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine has a molecular weight of 412.72 g/mol, XLogP of 6.38, 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-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine is sourced from PubChem (CID 23379674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).