4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid

C26H20F3NO3 — CID 162587958

IUPAC4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid
SMILESC[C@@H]1/C(=C/c2ccc(C(=O)O)cc2)C(=O)N(Cc2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H20F3NO3/c1-16-20-7-3-5-9-23(20)30(15-19-6-2-4-8-22(19)26(27,28)29)24(31)21(16)14-17-10-12-18(13-11-17)25(32)33/h2-14,16H,15H2,1H3,(H,32,33)/b21-14-/t16-/m0/s1
InChIKeyMJNWEUFVUJHNFK-AKGOGDBKSA-N
MW451.44 g/mol
LogP6.14
Rot. Bonds4

About 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid

4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid (PubChem CID 162587958) has the molecular formula C26H20F3NO3 and a molecular weight of 451.44 g/mol. Its IUPAC name is 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid
PubChem CID162587958
Molecular FormulaC26H20F3NO3
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid
SMILESC[C@@H]1/C(=C/c2ccc(C(=O)O)cc2)C(=O)N(Cc2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H20F3NO3/c1-16-20-7-3-5-9-23(20)30(15-19-6-2-4-8-22(19)26(27,28)29)24(31)21(16)14-17-10-12-18(13-11-17)25(32)33/h2-14,16H,15H2,1H3,(H,32,33)/b21-14-/t16-/m0/s1
InChIKeyMJNWEUFVUJHNFK-AKGOGDBKSA-N
XLogP6.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 46947171
methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate
CID 70843831
(5Z)-5-[[4-(morpholine-4-carbonyl)phenyl]methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46074015
3,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 71977050
2,3-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 129218352
4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 45280139
3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 46945779
(5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 153239450
[3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 102788959
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
(5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 51347297
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3647483

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid (CID 162587958) is 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid is C[C@@H]1/C(=C/c2ccc(C(=O)O)cc2)C(=O)N(Cc2ccccc2C(F)(F)F)c2ccccc21.
What is the InChIKey of 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid?
The InChIKey is MJNWEUFVUJHNFK-AKGOGDBKSA-N. The full InChI is InChI=1S/C26H20F3NO3/c1-16-20-7-3-5-9-23(20)30(15-19-6-2-4-8-22(19)26(27,28)29)24(31)21(16)14-17-10-12-18(13-11-17)25(32)33/h2-14,16H,15H2,1H3,(H,32,33)/b21-14-/t16-/m0/s1.
What are the key properties of 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid?
4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid has a molecular weight of 451.44 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 162587958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).