ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

C20H15BrF3NO3 — CID 72713148

IUPACethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1cc(Br)ccc1-c1ccc2ccccc2n1)C(F)(F)F
InChIInChI=1S/C20H15BrF3NO3/c1-2-28-18(26)19(27,20(22,23)24)15-11-13(21)8-9-14(15)17-10-7-12-5-3-4-6-16(12)25-17/h3-11,27H,2H2,1H3
InChIKeyFFUQUABMIASGCL-UHFFFAOYSA-N
MW454.24 g/mol
LogP4.98
Rot. Bonds4

About ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 72713148) has the molecular formula C20H15BrF3NO3 and a molecular weight of 454.24 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID72713148
Molecular FormulaC20H15BrF3NO3
Molecular Weight454.24 g/mol
Exact Mass453.02
IUPAC Nameethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1cc(Br)ccc1-c1ccc2ccccc2n1)C(F)(F)F
InChIInChI=1S/C20H15BrF3NO3/c1-2-28-18(26)19(27,20(22,23)24)15-11-13(21)8-9-14(15)17-10-7-12-5-3-4-6-16(12)25-17/h3-11,27H,2H2,1H3
InChIKeyFFUQUABMIASGCL-UHFFFAOYSA-N
XLogP4.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 72713148) is ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1cc(Br)ccc1-c1ccc2ccccc2n1)C(F)(F)F.
What is the InChIKey of ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is FFUQUABMIASGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NO3/c1-2-28-18(26)19(27,20(22,23)24)15-11-13(21)8-9-14(15)17-10-7-12-5-3-4-6-16(12)25-17/h3-11,27H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 454.24 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 72713148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).