(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine

C24H27ClF3NO4 — CID 22962677

IUPAC(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCOc2ccc(/C(=N/OC)C(F)(F)F)cc2Cl)c(C)c1
InChIInChI=1S/C24H27ClF3NO4/c1-5-6-10-31-19-13-16(2)22(17(3)14-19)33-12-7-11-32-21-9-8-18(15-20(21)25)23(29-30-4)24(26,27)28/h5-6,8-9,13-15H,7,10-12H2,1-4H3/b6-5+,29-23-
InChIKeySPDHWTILDYCGCQ-WFRMFQGDSA-N
MW485.93 g/mol
LogP6.67
Rot. Bonds11

About (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine

(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962677) has the molecular formula C24H27ClF3NO4 and a molecular weight of 485.93 g/mol. Its IUPAC name is (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

Compound Name(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine
PubChem CID22962677
Molecular FormulaC24H27ClF3NO4
Molecular Weight485.93 g/mol
Exact Mass485.16
IUPAC Name(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCOc2ccc(/C(=N/OC)C(F)(F)F)cc2Cl)c(C)c1
InChIInChI=1S/C24H27ClF3NO4/c1-5-6-10-31-19-13-16(2)22(17(3)14-19)33-12-7-11-32-21-9-8-18(15-20(21)25)23(29-30-4)24(26,27)28/h5-6,8-9,13-15H,7,10-12H2,1-4H3/b6-5+,29-23-
InChIKeySPDHWTILDYCGCQ-WFRMFQGDSA-N
XLogP6.67
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 56.67
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid
CID 14371371
(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18429738
(E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18429879
(E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430195
2-[4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile
CID 20536126
(Z)-1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(1,1-difluoroethyl)phenoxy]propoxy]phenyl]-N-methoxyethanimine
CID 20872268
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962470
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962473
(Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962477
(Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962480
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962497
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962503

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The IUPAC name of (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962677) is (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine.
What is the SMILES notation for (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The canonical SMILES for (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCOc2ccc(/C(=N/OC)C(F)(F)F)cc2Cl)c(C)c1.
What is the InChIKey of (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The InChIKey is SPDHWTILDYCGCQ-WFRMFQGDSA-N. The full InChI is InChI=1S/C24H27ClF3NO4/c1-5-6-10-31-19-13-16(2)22(17(3)14-19)33-12-7-11-32-21-9-8-18(15-20(21)25)23(29-30-4)24(26,27)28/h5-6,8-9,13-15H,7,10-12H2,1-4H3/b6-5+,29-23-.
What are the key properties of (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine?
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 485.93 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-chlorophenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).