(E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine

C22H20Cl2F3NO3 — CID 11655837

IUPAC(E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine
SMILESFC(F)(F)c1cccc(OCCCO/N=C2\CCc3c(OCC=C(Cl)Cl)cccc32)c1
InChIInChI=1S/C22H20Cl2F3NO3/c23-21(24)10-13-30-20-7-2-6-17-18(20)8-9-19(17)28-31-12-3-11-29-16-5-1-4-15(14-16)22(25,26)27/h1-2,4-7,10,14H,3,8-9,11-13H2/b28-19+
InChIKeyVQXCNAUWIRGCJN-TURZUDJPSA-N
MW474.31 g/mol
LogP6.54
Rot. Bonds9

About (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine

(E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine (PubChem CID 11655837) has the molecular formula C22H20Cl2F3NO3 and a molecular weight of 474.31 g/mol. Its IUPAC name is (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine.

Molecular Properties

Compound Name(E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine
PubChem CID11655837
Molecular FormulaC22H20Cl2F3NO3
Molecular Weight474.31 g/mol
Exact Mass473.08
IUPAC Name(E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine
SMILESFC(F)(F)c1cccc(OCCCO/N=C2\CCc3c(OCC=C(Cl)Cl)cccc32)c1
InChIInChI=1S/C22H20Cl2F3NO3/c23-21(24)10-13-30-20-7-2-6-17-18(20)8-9-19(17)28-31-12-3-11-29-16-5-1-4-15(14-16)22(25,26)27/h1-2,4-7,10,14H,3,8-9,11-13H2/b28-19+
InChIKeyVQXCNAUWIRGCJN-TURZUDJPSA-N
XLogP6.54
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 56.54
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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Related Compounds

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CID 2766200
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CID 11698726
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
4-[3-(trifluoromethyl)phenoxy]butanal
CID 175942247
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CID 66982486
1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene
CID 139750782
4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one
CID 97331954
4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,2,3,6-tetrahydropyridine
CID 117125485
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine?
The IUPAC name of (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine (CID 11655837) is (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine.
What is the SMILES notation for (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine?
The canonical SMILES for (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine is FC(F)(F)c1cccc(OCCCO/N=C2\CCc3c(OCC=C(Cl)Cl)cccc32)c1.
What is the InChIKey of (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine?
The InChIKey is VQXCNAUWIRGCJN-TURZUDJPSA-N. The full InChI is InChI=1S/C22H20Cl2F3NO3/c23-21(24)10-13-30-20-7-2-6-17-18(20)8-9-19(17)28-31-12-3-11-29-16-5-1-4-15(14-16)22(25,26)27/h1-2,4-7,10,14H,3,8-9,11-13H2/b28-19+.
What are the key properties of (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine?
(E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine has a molecular weight of 474.31 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine is sourced from PubChem (CID 11655837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).