methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate

C21H18F7NO4 — CID 130261825

IUPACmethyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C21H18F7NO4/c1-33-18(31)4-2-3-17(30)29-14-8-5-12(6-9-14)15-10-7-13(11-16(15)22)19(32,20(23,24)25)21(26,27)28/h5-11,32H,2-4H2,1H3,(H,29,30)
InChIKeyVSPWMLMXHQKBHN-UHFFFAOYSA-N
MW481.36 g/mol
LogP5.09
Rot. Bonds7

About methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate

methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate (PubChem CID 130261825) has the molecular formula C21H18F7NO4 and a molecular weight of 481.36 g/mol. Its IUPAC name is methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate
PubChem CID130261825
Molecular FormulaC21H18F7NO4
Molecular Weight481.36 g/mol
Exact Mass481.11
IUPAC Namemethyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C21H18F7NO4/c1-33-18(31)4-2-3-17(30)29-14-8-5-12(6-9-14)15-10-7-13(11-16(15)22)19(32,20(23,24)25)21(26,27)28/h5-11,32H,2-4H2,1H3,(H,29,30)
InChIKeyVSPWMLMXHQKBHN-UHFFFAOYSA-N
XLogP5.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate (CID 130261825) is methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate is COC(=O)CCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1.
What is the InChIKey of methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate?
The InChIKey is VSPWMLMXHQKBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7NO4/c1-33-18(31)4-2-3-17(30)29-14-8-5-12(6-9-14)15-10-7-13(11-16(15)22)19(32,20(23,24)25)21(26,27)28/h5-11,32H,2-4H2,1H3,(H,29,30).
What are the key properties of methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate?
methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate has a molecular weight of 481.36 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate is sourced from PubChem (CID 130261825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).