3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid

C25H26F3NO4 — CID 68666060

IUPAC3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
SMILESCCN1C(=O)CC(C)(C)c2cc(C)c(-c3ccc(C=C(C)C(=O)O)cc3OC(F)(F)F)cc21
InChIInChI=1S/C25H26F3NO4/c1-6-29-20-12-18(14(2)10-19(20)24(4,5)13-22(29)30)17-8-7-16(9-15(3)23(31)32)11-21(17)33-25(26,27)28/h7-12H,6,13H2,1-5H3,(H,31,32)
InChIKeyXGKIGXWANIYFBW-UHFFFAOYSA-N
MW461.48 g/mol
LogP6.08
Rot. Bonds5

About 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid

3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid (PubChem CID 68666060) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
PubChem CID68666060
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
SMILESCCN1C(=O)CC(C)(C)c2cc(C)c(-c3ccc(C=C(C)C(=O)O)cc3OC(F)(F)F)cc21
InChIInChI=1S/C25H26F3NO4/c1-6-29-20-12-18(14(2)10-19(20)24(4,5)13-22(29)30)17-8-7-16(9-15(3)23(31)32)11-21(17)33-25(26,27)28/h7-12H,6,13H2,1-5H3,(H,31,32)
InChIKeyXGKIGXWANIYFBW-UHFFFAOYSA-N
XLogP6.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid (CID 68666060) is 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid is CCN1C(=O)CC(C)(C)c2cc(C)c(-c3ccc(C=C(C)C(=O)O)cc3OC(F)(F)F)cc21.
What is the InChIKey of 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is XGKIGXWANIYFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4/c1-6-29-20-12-18(14(2)10-19(20)24(4,5)13-22(29)30)17-8-7-16(9-15(3)23(31)32)11-21(17)33-25(26,27)28/h7-12H,6,13H2,1-5H3,(H,31,32).
What are the key properties of 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid?
3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 461.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 68666060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).