N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine

C22H32BrCl2NO3 — CID 22964003

IUPACN-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine
SMILESCC(C)=NOCCCCCCCOc1c(Br)cc(OCC=C(Cl)Cl)cc1C(C)C
InChIInChI=1S/C22H32BrCl2NO3/c1-16(2)19-14-18(27-13-10-21(24)25)15-20(23)22(19)28-11-8-6-5-7-9-12-29-26-17(3)4/h10,14-16H,5-9,11-13H2,1-4H3
InChIKeyZEYJMENEGSGWNB-UHFFFAOYSA-N
MW509.31 g/mol
LogP8.01
Rot. Bonds14

About N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine

N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine (PubChem CID 22964003) has the molecular formula C22H32BrCl2NO3 and a molecular weight of 509.31 g/mol. Its IUPAC name is N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine.

Molecular Properties

Compound NameN-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine
PubChem CID22964003
Molecular FormulaC22H32BrCl2NO3
Molecular Weight509.31 g/mol
Exact Mass507.09
IUPAC NameN-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine
SMILESCC(C)=NOCCCCCCCOc1c(Br)cc(OCC=C(Cl)Cl)cc1C(C)C
InChIInChI=1S/C22H32BrCl2NO3/c1-16(2)19-14-18(27-13-10-21(24)25)15-20(23)22(19)28-11-8-6-5-7-9-12-29-26-17(3)4/h10,14-16H,5-9,11-13H2,1-4H3
InChIKeyZEYJMENEGSGWNB-UHFFFAOYSA-N
XLogP8.01
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.31
LogP ≤ 58.01
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-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butoxy]propan-2-imine
CID 22963632
N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963515
N-[3-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]propoxy]propan-2-imine
CID 22963509
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine
CID 22963635
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493
N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine
CID 22963816
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
CID 22963879
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-[4-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine?
The IUPAC name of N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine (CID 22964003) is N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine.
What is the SMILES notation for N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine?
The canonical SMILES for N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine is CC(C)=NOCCCCCCCOc1c(Br)cc(OCC=C(Cl)Cl)cc1C(C)C.
What is the InChIKey of N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine?
The InChIKey is ZEYJMENEGSGWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrCl2NO3/c1-16(2)19-14-18(27-13-10-21(24)25)15-20(23)22(19)28-11-8-6-5-7-9-12-29-26-17(3)4/h10,14-16H,5-9,11-13H2,1-4H3.
What are the key properties of N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine?
N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine has a molecular weight of 509.31 g/mol, XLogP of 8.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine is sourced from PubChem (CID 22964003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).