ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate

C16H16F3NO3 — CID 59096760

IUPACethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)(n1cccc1)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c1-2-23-14(22)15(16(17,18)19,20-9-3-4-10-20)11-12-5-7-13(21)8-6-12/h3-10,21H,2,11H2,1H3
InChIKeyLDUQEQDOSBLPPQ-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.26
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate

ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate (PubChem CID 59096760) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate
PubChem CID59096760
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Nameethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)(n1cccc1)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c1-2-23-14(22)15(16(17,18)19,20-9-3-4-10-20)11-12-5-7-13(21)8-6-12/h3-10,21H,2,11H2,1H3
InChIKeyLDUQEQDOSBLPPQ-UHFFFAOYSA-N
XLogP3.26
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate (CID 59096760) is ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate is CCOC(=O)C(Cc1ccc(O)cc1)(n1cccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate?
The InChIKey is LDUQEQDOSBLPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-2-23-14(22)15(16(17,18)19,20-9-3-4-10-20)11-12-5-7-13(21)8-6-12/h3-10,21H,2,11H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate?
ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate has a molecular weight of 327.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoate is sourced from PubChem (CID 59096760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).