1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine

C22H20Cl4F3NO3 — CID 54129520

IUPAC1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine
SMILESCCCON=C(c1ccc(CCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H20Cl4F3NO3/c1-2-9-33-30-21(22(27,28)29)15-5-3-14(4-6-15)7-10-32-20-17(23)12-16(13-18(20)24)31-11-8-19(25)26/h3-6,8,12-13H,2,7,9-11H2,1H3
InChIKeyNTJAYEMALMFULN-UHFFFAOYSA-N
MW545.21 g/mol
LogP8.01
Rot. Bonds11

About 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine

1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine (PubChem CID 54129520) has the molecular formula C22H20Cl4F3NO3 and a molecular weight of 545.21 g/mol. Its IUPAC name is 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine.

Molecular Properties

Compound Name1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine
PubChem CID54129520
Molecular FormulaC22H20Cl4F3NO3
Molecular Weight545.21 g/mol
Exact Mass543.01
IUPAC Name1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine
SMILESCCCON=C(c1ccc(CCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H20Cl4F3NO3/c1-2-9-33-30-21(22(27,28)29)15-5-3-14(4-6-15)7-10-32-20-17(23)12-16(13-18(20)24)31-11-8-19(25)26/h3-6,8,12-13H,2,7,9-11H2,1H3
InChIKeyNTJAYEMALMFULN-UHFFFAOYSA-N
XLogP8.01
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.21
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine?
The IUPAC name of 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine (CID 54129520) is 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine.
What is the SMILES notation for 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine?
The canonical SMILES for 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine is CCCON=C(c1ccc(CCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine?
The InChIKey is NTJAYEMALMFULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl4F3NO3/c1-2-9-33-30-21(22(27,28)29)15-5-3-14(4-6-15)7-10-32-20-17(23)12-16(13-18(20)24)31-11-8-19(25)26/h3-6,8,12-13H,2,7,9-11H2,1H3.
What are the key properties of 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine?
1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine has a molecular weight of 545.21 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine is sourced from PubChem (CID 54129520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).