(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine

C22H23Cl4NO4 — CID 18429732

About (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine

(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine (PubChem CID 18429732) has the molecular formula C22H23Cl4NO4 and a molecular weight of 507.24 g/mol. Its IUPAC name is (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine.

Molecular Properties

• Compound Name: (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine
• PubChem CID: 18429732
• Molecular Formula: C22H23Cl4NO4
• Molecular Weight: 507.24 g/mol
• Exact Mass: 505.04
• IUPAC Name: (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine
• SMILES: COc1ccc(CO/N=C/CCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
• InChI: InChI=1S/C22H23Cl4NO4/c1-28-17-7-5-16(6-8-17)15-31-27-10-3-2-4-11-30-22-19(23)13-18(14-20(22)24)29-12-9-21(25)26/h5-10,13-14H,2-4,11-12,15H2,1H3/b27-10+
• InChIKey: JLFXLKWQSSGTIW-YPXUMCKCSA-N
• XLogP: 7.45
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.24
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine?

The IUPAC name of (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine (CID 18429732) is (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine.

What is the SMILES notation for (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine?

The canonical SMILES for (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine is COc1ccc(CO/N=C/CCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.

What is the InChIKey of (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine?

The InChIKey is JLFXLKWQSSGTIW-YPXUMCKCSA-N. The full InChI is InChI=1S/C22H23Cl4NO4/c1-28-17-7-5-16(6-8-17)15-31-27-10-3-2-4-11-30-22-19(23)13-18(14-20(22)24)29-12-9-21(25)26/h5-10,13-14H,2-4,11-12,15H2,1H3/b27-10+.

What are the key properties of (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine?

(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine has a molecular weight of 507.24 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine is sourced from PubChem (CID 18429732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).