(Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine

C23H24Cl3F2NO4 — CID 20872268

IUPAC(Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine
SMILESCO/N=C(/C)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCOc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C23H24Cl3F2NO4/c1-15(29-30-3)19-13-18(32-12-9-21(25)26)14-20(24)22(19)33-11-4-10-31-17-7-5-16(6-8-17)23(2,27)28/h5-9,13-14H,4,10-12H2,1-3H3/b29-15-
InChIKeyQUDJCBPRNRJZDK-FDVSRXAVSA-N
MW522.80 g/mol
LogP7.37
Rot. Bonds12

About (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine

(Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine (PubChem CID 20872268) has the molecular formula C23H24Cl3F2NO4 and a molecular weight of 522.80 g/mol. Its IUPAC name is (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine.

Molecular Properties

Compound Name(Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine
PubChem CID20872268
Molecular FormulaC23H24Cl3F2NO4
Molecular Weight522.80 g/mol
Exact Mass521.07
IUPAC Name(Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine
SMILESCO/N=C(/C)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCOc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C23H24Cl3F2NO4/c1-15(29-30-3)19-13-18(32-12-9-21(25)26)14-20(24)22(19)33-11-4-10-31-17-7-5-16(6-8-17)23(2,27)28/h5-9,13-14H,4,10-12H2,1-3H3/b29-15-
InChIKeyQUDJCBPRNRJZDK-FDVSRXAVSA-N
XLogP7.37
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 57.37
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 (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine?
The IUPAC name of (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine (CID 20872268) is (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine.
What is the SMILES notation for (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine?
The canonical SMILES for (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine is CO/N=C(/C)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCOc1ccc(C(C)(F)F)cc1.
What is the InChIKey of (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine?
The InChIKey is QUDJCBPRNRJZDK-FDVSRXAVSA-N. The full InChI is InChI=1S/C23H24Cl3F2NO4/c1-15(29-30-3)19-13-18(32-12-9-21(25)26)14-20(24)22(19)33-11-4-10-31-17-7-5-16(6-8-17)23(2,27)28/h5-9,13-14H,4,10-12H2,1-3H3/b29-15-.
What are the key properties of (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine?
(Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine has a molecular weight of 522.80 g/mol, XLogP of 7.37, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine is sourced from PubChem (CID 20872268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).