ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate

C19H15F5O4 — CID 71505976

IUPACethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H15F5O4/c1-2-28-16(26)13-8-10-14(11-9-13)17(27,19(22,23)24)18(20,21)15(25)12-6-4-3-5-7-12/h3-11,27H,2H2,1H3
InChIKeyWPHMOCRQCJEPFB-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.13
Rot. Bonds6

About ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate

ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate (PubChem CID 71505976) has the molecular formula C19H15F5O4 and a molecular weight of 402.32 g/mol. Its IUPAC name is ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate
PubChem CID71505976
Molecular FormulaC19H15F5O4
Molecular Weight402.32 g/mol
Exact Mass402.09
IUPAC Nameethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H15F5O4/c1-2-28-16(26)13-8-10-14(11-9-13)17(27,19(22,23)24)18(20,21)15(25)12-6-4-3-5-7-12/h3-11,27H,2H2,1H3
InChIKeyWPHMOCRQCJEPFB-UHFFFAOYSA-N
XLogP4.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate?
The IUPAC name of ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate (CID 71505976) is ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate?
The canonical SMILES for ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate is CCOC(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)C(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate?
The InChIKey is WPHMOCRQCJEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5O4/c1-2-28-16(26)13-8-10-14(11-9-13)17(27,19(22,23)24)18(20,21)15(25)12-6-4-3-5-7-12/h3-11,27H,2H2,1H3.
What are the key properties of ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate?
ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate has a molecular weight of 402.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate is sourced from PubChem (CID 71505976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).