2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

C27H20F4N2O4 — CID 166772869

IUPAC2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCCc1cc(C(F)(F)F)cc2c(=O)cc(N3Cc4ccc(F)cc4C3)oc12
InChIInChI=1S/C27H20F4N2O4/c28-19-6-5-16-13-33(14-17(16)10-19)24-12-23(34)21-11-18(27(29,30)31)9-15(25(21)37-24)7-8-32-22-4-2-1-3-20(22)26(35)36/h1-6,9-12,32H,7-8,13-14H2,(H,35,36)
InChIKeyKNJCBKBVIZNJKR-UHFFFAOYSA-N
MW512.46 g/mol
LogP5.82
Rot. Bonds6

About 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (PubChem CID 166772869) has the molecular formula C27H20F4N2O4 and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
PubChem CID166772869
Molecular FormulaC27H20F4N2O4
Molecular Weight512.46 g/mol
Exact Mass512.14
IUPAC Name2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCCc1cc(C(F)(F)F)cc2c(=O)cc(N3Cc4ccc(F)cc4C3)oc12
InChIInChI=1S/C27H20F4N2O4/c28-19-6-5-16-13-33(14-17(16)10-19)24-12-23(34)21-11-18(27(29,30)31)9-15(25(21)37-24)7-8-32-22-4-2-1-3-20(22)26(35)36/h1-6,9-12,32H,7-8,13-14H2,(H,35,36)
InChIKeyKNJCBKBVIZNJKR-UHFFFAOYSA-N
XLogP5.82
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]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

US11649227, Example 376
CID 156876271
2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid
CID 168156416
US11649227, Example 349
CID 156876223
US11649227, Example 57
CID 156876239
US11649227, Example 338
CID 156876253
US11649227, Example 335
CID 156876373
US11649227, Example 74
CID 156876408
US11649227, Example 105
CID 156876434
US11649227, Example 396
CID 156876471
US11649227, Example 343
CID 156876637
US11649227, Example 319
CID 156876641
US11649227, Example 398
CID 156876650

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (CID 166772869) is 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is O=C(O)c1ccccc1NCCc1cc(C(F)(F)F)cc2c(=O)cc(N3Cc4ccc(F)cc4C3)oc12.
What is the InChIKey of 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The InChIKey is KNJCBKBVIZNJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N2O4/c28-19-6-5-16-13-33(14-17(16)10-19)24-12-23(34)21-11-18(27(29,30)31)9-15(25(21)37-24)7-8-32-22-4-2-1-3-20(22)26(35)36/h1-6,9-12,32H,7-8,13-14H2,(H,35,36).
What are the key properties of 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid has a molecular weight of 512.46 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166772869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).