N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine

C22H32Cl2FNO3 — CID 22964033

IUPACN-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine
SMILESCCCc1cc(OC/C=C(\F)Cl)cc(Cl)c1OCCCCCCCON=C(C)C
InChIInChI=1S/C22H32Cl2FNO3/c1-4-10-18-15-19(27-14-11-21(24)25)16-20(23)22(18)28-12-8-6-5-7-9-13-29-26-17(2)3/h11,15-16H,4-10,12-14H2,1-3H3/b21-11-
InChIKeyFOJBCAUEACQOEN-NHDPSOOVSA-N
MW448.41 g/mol
LogP7.46
Rot. Bonds15

About N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine

N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine (PubChem CID 22964033) has the molecular formula C22H32Cl2FNO3 and a molecular weight of 448.41 g/mol. Its IUPAC name is N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine.

Molecular Properties

Compound NameN-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine
PubChem CID22964033
Molecular FormulaC22H32Cl2FNO3
Molecular Weight448.41 g/mol
Exact Mass447.17
IUPAC NameN-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine
SMILESCCCc1cc(OC/C=C(\F)Cl)cc(Cl)c1OCCCCCCCON=C(C)C
InChIInChI=1S/C22H32Cl2FNO3/c1-4-10-18-15-19(27-14-11-21(24)25)16-20(23)22(18)28-12-8-6-5-7-9-13-29-26-17(2)3/h11,15-16H,4-10,12-14H2,1-3H3/b21-11-
InChIKeyFOJBCAUEACQOEN-NHDPSOOVSA-N
XLogP7.46
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 57.46
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-[4-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]butoxy]propan-2-imine
CID 22963662
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
CID 23379674
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]butoxy]propan-2-imine
CID 22963707
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[4-[4-[(Z)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 59910240
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine
CID 22963635
N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
CID 22963465
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

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine?
The IUPAC name of N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine (CID 22964033) is N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine.
What is the SMILES notation for N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine?
The canonical SMILES for N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine is CCCc1cc(OC/C=C(\F)Cl)cc(Cl)c1OCCCCCCCON=C(C)C.
What is the InChIKey of N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine?
The InChIKey is FOJBCAUEACQOEN-NHDPSOOVSA-N. The full InChI is InChI=1S/C22H32Cl2FNO3/c1-4-10-18-15-19(27-14-11-21(24)25)16-20(23)22(18)28-12-8-6-5-7-9-13-29-26-17(2)3/h11,15-16H,4-10,12-14H2,1-3H3/b21-11-.
What are the key properties of N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine?
N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine has a molecular weight of 448.41 g/mol, XLogP of 7.46, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine is sourced from PubChem (CID 22964033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).