1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene

C24H23F3O2S — CID 14580828

IUPAC1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene
SMILESCCOc1ccc(C(COCc2cccc(Sc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H23F3O2S/c1-2-29-20-13-11-19(12-14-20)23(24(25,26)27)17-28-16-18-7-6-10-22(15-18)30-21-8-4-3-5-9-21/h3-15,23H,2,16-17H2,1H3
InChIKeyVVKVYFAONQYHRI-UHFFFAOYSA-N
MW432.51 g/mol
LogP7.10
Rot. Bonds9

About 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene

1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene (PubChem CID 14580828) has the molecular formula C24H23F3O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene
PubChem CID14580828
Molecular FormulaC24H23F3O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene
SMILESCCOc1ccc(C(COCc2cccc(Sc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H23F3O2S/c1-2-29-20-13-11-19(12-14-20)23(24(25,26)27)17-28-16-18-7-6-10-22(15-18)30-21-8-4-3-5-9-21/h3-15,23H,2,16-17H2,1H3
InChIKeyVVKVYFAONQYHRI-UHFFFAOYSA-N
XLogP7.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene (CID 14580828) is 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene is CCOc1ccc(C(COCc2cccc(Sc3ccccc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is VVKVYFAONQYHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O2S/c1-2-29-20-13-11-19(12-14-20)23(24(25,26)27)17-28-16-18-7-6-10-22(15-18)30-21-8-4-3-5-9-21/h3-15,23H,2,16-17H2,1H3.
What are the key properties of 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene?
1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 432.51 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 14580828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).