ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate

C22H18F3NO4 — CID 167492070

IUPACethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cccc(-c3ccccc3)c2c(C(F)(F)F)c1O
InChIInChI=1S/C22H18F3NO4/c1-2-30-17(28)12-11-16(27)20-21(29)19(22(23,24)25)18-14(9-6-10-15(18)26-20)13-7-4-3-5-8-13/h3-10,29H,2,11-12H2,1H3
InChIKeyVTGDZINHWKMFGK-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.15
Rot. Bonds6

About ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate

ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate (PubChem CID 167492070) has the molecular formula C22H18F3NO4 and a molecular weight of 417.38 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
PubChem CID167492070
Molecular FormulaC22H18F3NO4
Molecular Weight417.38 g/mol
Exact Mass417.12
IUPAC Nameethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cccc(-c3ccccc3)c2c(C(F)(F)F)c1O
InChIInChI=1S/C22H18F3NO4/c1-2-30-17(28)12-11-16(27)20-21(29)19(22(23,24)25)18-14(9-6-10-15(18)26-20)13-7-4-3-5-8-13/h3-10,29H,2,11-12H2,1H3
InChIKeyVTGDZINHWKMFGK-UHFFFAOYSA-N
XLogP5.15
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate
CID 167492121
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate
CID 71614454
ethyl 4-[6-(2-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742586
ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167492052
ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate
CID 167491876
ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742730
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492026
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate (CID 167492070) is ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2cccc(-c3ccccc3)c2c(C(F)(F)F)c1O.
What is the InChIKey of ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate?
The InChIKey is VTGDZINHWKMFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4/c1-2-30-17(28)12-11-16(27)20-21(29)19(22(23,24)25)18-14(9-6-10-15(18)26-20)13-7-4-3-5-8-13/h3-10,29H,2,11-12H2,1H3.
What are the key properties of ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate?
ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate has a molecular weight of 417.38 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167492070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).