1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine

C20H18Cl5NO3 — CID 54482117

IUPAC1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine
SMILESClC(Cl)=CCOc1cc(Cl)c(OCCCCON=Cc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C20H18Cl5NO3/c21-15-5-3-14(4-6-15)13-26-29-9-2-1-8-28-20-17(22)11-16(12-18(20)23)27-10-7-19(24)25/h3-7,11-13H,1-2,8-10H2
InChIKeyXPSNGSRZZDWKMU-UHFFFAOYSA-N
MW497.63 g/mol
LogP7.55
Rot. Bonds11

About 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine

1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine (PubChem CID 54482117) has the molecular formula C20H18Cl5NO3 and a molecular weight of 497.63 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine
PubChem CID54482117
Molecular FormulaC20H18Cl5NO3
Molecular Weight497.63 g/mol
Exact Mass494.97
IUPAC Name1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine
SMILESClC(Cl)=CCOc1cc(Cl)c(OCCCCON=Cc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C20H18Cl5NO3/c21-15-5-3-14(4-6-15)13-26-29-9-2-1-8-28-20-17(22)11-16(12-18(20)23)27-10-7-19(24)25/h3-7,11-13H,1-2,8-10H2
InChIKeyXPSNGSRZZDWKMU-UHFFFAOYSA-N
XLogP7.55
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 57.55
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 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine (CID 54482117) is 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine is ClC(Cl)=CCOc1cc(Cl)c(OCCCCON=Cc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine?
The InChIKey is XPSNGSRZZDWKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl5NO3/c21-15-5-3-14(4-6-15)13-26-29-9-2-1-8-28-20-17(22)11-16(12-18(20)23)27-10-7-19(24)25/h3-7,11-13H,1-2,8-10H2.
What are the key properties of 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine?
1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine has a molecular weight of 497.63 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine is sourced from PubChem (CID 54482117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).