3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid

C24H15F3N2O3 — CID 174104280

IUPAC3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2ncc(C/C=C\C(=O)c3ccc4ncc(C(F)(F)F)cc4c3)cc2c1
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)19-11-18-9-15(4-6-21(18)29-13-19)22(30)3-1-2-14-8-17-10-16(23(31)32)5-7-20(17)28-12-14/h1,3-13H,2H2,(H,31,32)/b3-1-
InChIKeySYHFZTSVENQRHI-IWQZZHSRSA-N
MW436.39 g/mol
LogP5.48
Rot. Bonds5

About 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid

3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid (PubChem CID 174104280) has the molecular formula C24H15F3N2O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid
PubChem CID174104280
Molecular FormulaC24H15F3N2O3
Molecular Weight436.39 g/mol
Exact Mass436.10
IUPAC Name3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2ncc(C/C=C\C(=O)c3ccc4ncc(C(F)(F)F)cc4c3)cc2c1
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)19-11-18-9-15(4-6-21(18)29-13-19)22(30)3-1-2-14-8-17-10-16(23(31)32)5-7-20(17)28-12-14/h1,3-13H,2H2,(H,31,32)/b3-1-
InChIKeySYHFZTSVENQRHI-IWQZZHSRSA-N
XLogP5.48
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid?
The IUPAC name of 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid (CID 174104280) is 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid.
What is the SMILES notation for 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid?
The canonical SMILES for 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid is O=C(O)c1ccc2ncc(C/C=C\C(=O)c3ccc4ncc(C(F)(F)F)cc4c3)cc2c1.
What is the InChIKey of 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid?
The InChIKey is SYHFZTSVENQRHI-IWQZZHSRSA-N. The full InChI is InChI=1S/C24H15F3N2O3/c25-24(26,27)19-11-18-9-15(4-6-21(18)29-13-19)22(30)3-1-2-14-8-17-10-16(23(31)32)5-7-20(17)28-12-14/h1,3-13H,2H2,(H,31,32)/b3-1-.
What are the key properties of 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid?
3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid has a molecular weight of 436.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid is sourced from PubChem (CID 174104280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).