ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate

C22H18F3NO4 — CID 167491876

IUPACethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2cc1O
InChIInChI=1S/C22H18F3NO4/c1-2-30-20(29)10-9-18(27)21-19(28)12-15-4-3-14(11-17(15)26-21)13-5-7-16(8-6-13)22(23,24)25/h3-8,11-12,28H,2,9-10H2,1H3
InChIKeyJQUBDABMZRFOSI-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.15
Rot. Bonds6

About ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate

ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate (PubChem CID 167491876) has the molecular formula C22H18F3NO4 and a molecular weight of 417.38 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate
PubChem CID167491876
Molecular FormulaC22H18F3NO4
Molecular Weight417.38 g/mol
Exact Mass417.12
IUPAC Nameethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2cc1O
InChIInChI=1S/C22H18F3NO4/c1-2-30-20(29)10-9-18(27)21-19(28)12-15-4-3-14(11-17(15)26-21)13-5-7-16(8-6-13)22(23,24)25/h3-8,11-12,28H,2,9-10H2,1H3
InChIKeyJQUBDABMZRFOSI-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate (CID 167491876) is ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2cc1O.
What is the InChIKey of ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate?
The InChIKey is JQUBDABMZRFOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4/c1-2-30-20(29)10-9-18(27)21-19(28)12-15-4-3-14(11-17(15)26-21)13-5-7-16(8-6-13)22(23,24)25/h3-8,11-12,28H,2,9-10H2,1H3.
What are the key properties of ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate?
ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]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-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167491876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).