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

C22H23Cl4NO4 — CID 18429732

IUPAC(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine
SMILESCOc1ccc(CO/N=C/CCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=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+
InChIKeyJLFXLKWQSSGTIW-YPXUMCKCSA-N
MW507.24 g/mol
LogP7.45
Rot. Bonds13

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 CID18429732
Molecular FormulaC22H23Cl4NO4
Molecular Weight507.24 g/mol
Exact Mass505.04
IUPAC Name(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(4-methoxyphenyl)methoxy]pentan-1-imine
SMILESCOc1ccc(CO/N=C/CCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=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+
InChIKeyJLFXLKWQSSGTIW-YPXUMCKCSA-N
XLogP7.45
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.24
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (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).