ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate

C19H15FO3S — CID 138972267

IUPACethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate
SMILESCCOC(=O)c1c(O)cc(-c2ccccc2)c(F)c1-c1cccs1
InChIInChI=1S/C19H15FO3S/c1-2-23-19(22)16-14(21)11-13(12-7-4-3-5-8-12)18(20)17(16)15-9-6-10-24-15/h3-11,21H,2H2,1H3
InChIKeyHYGOJLNQKQDZCA-UHFFFAOYSA-N
MW342.39 g/mol
LogP5.10
Rot. Bonds4

About ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate

ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate (PubChem CID 138972267) has the molecular formula C19H15FO3S and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate
PubChem CID138972267
Molecular FormulaC19H15FO3S
Molecular Weight342.39 g/mol
Exact Mass342.07
IUPAC Nameethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate
SMILESCCOC(=O)c1c(O)cc(-c2ccccc2)c(F)c1-c1cccs1
InChIInChI=1S/C19H15FO3S/c1-2-23-19(22)16-14(21)11-13(12-7-4-3-5-8-12)18(20)17(16)15-9-6-10-24-15/h3-11,21H,2H2,1H3
InChIKeyHYGOJLNQKQDZCA-UHFFFAOYSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate?
The IUPAC name of ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate (CID 138972267) is ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate.
What is the SMILES notation for ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate?
The canonical SMILES for ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate is CCOC(=O)c1c(O)cc(-c2ccccc2)c(F)c1-c1cccs1.
What is the InChIKey of ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate?
The InChIKey is HYGOJLNQKQDZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO3S/c1-2-23-19(22)16-14(21)11-13(12-7-4-3-5-8-12)18(20)17(16)15-9-6-10-24-15/h3-11,21H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate?
ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate has a molecular weight of 342.39 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate is sourced from PubChem (CID 138972267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).