[(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane

C25H25ClF2O2Si — CID 22013144

IUPAC[(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane
SMILESCCOc1ccc([Si](C)(C)/C(F)=C(/F)Cc2cccc(Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H25ClF2O2Si/c1-4-29-20-12-14-23(15-13-20)31(2,3)25(28)24(27)17-18-6-5-7-22(16-18)30-21-10-8-19(26)9-11-21/h5-16H,4,17H2,1-3H3/b25-24+
InChIKeyODQQLFVKNFXMSE-OCOZRVBESA-N
MW459.01 g/mol
LogP7.38
Rot. Bonds8

About [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane

[(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane (PubChem CID 22013144) has the molecular formula C25H25ClF2O2Si and a molecular weight of 459.01 g/mol. Its IUPAC name is [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane.

Molecular Properties

Compound Name[(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane
PubChem CID22013144
Molecular FormulaC25H25ClF2O2Si
Molecular Weight459.01 g/mol
Exact Mass458.13
IUPAC Name[(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane
SMILESCCOc1ccc([Si](C)(C)/C(F)=C(/F)Cc2cccc(Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H25ClF2O2Si/c1-4-29-20-12-14-23(15-13-20)31(2,3)25(28)24(27)17-18-6-5-7-22(16-18)30-21-10-8-19(26)9-11-21/h5-16H,4,17H2,1-3H3/b25-24+
InChIKeyODQQLFVKNFXMSE-OCOZRVBESA-N
XLogP7.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane?
The IUPAC name of [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane (CID 22013144) is [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane.
What is the SMILES notation for [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane?
The canonical SMILES for [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane is CCOc1ccc([Si](C)(C)/C(F)=C(/F)Cc2cccc(Oc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane?
The InChIKey is ODQQLFVKNFXMSE-OCOZRVBESA-N. The full InChI is InChI=1S/C25H25ClF2O2Si/c1-4-29-20-12-14-23(15-13-20)31(2,3)25(28)24(27)17-18-6-5-7-22(16-18)30-21-10-8-19(26)9-11-21/h5-16H,4,17H2,1-3H3/b25-24+.
What are the key properties of [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane?
[(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane has a molecular weight of 459.01 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[3-(4-chlorophenoxy)phenyl]-1,2-difluoroprop-1-enyl]-(4-ethoxyphenyl)-dimethylsilane is sourced from PubChem (CID 22013144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).