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

C27H20F4N2O4 — CID 156876373

IUPAC2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(N3Cc4ccc(F)cc4C3)oc12
InChIInChI=1S/C27H20F4N2O4/c1-14(32-22-5-3-2-4-19(22)26(35)36)20-9-17(27(29,30)31)10-21-23(34)11-24(37-25(20)21)33-12-15-6-7-18(28)8-16(15)13-33/h2-11,14,32H,12-13H2,1H3,(H,35,36)
InChIKeyXDIRAMVMBDTFGD-UHFFFAOYSA-N
MW512.46 g/mol
LogP6.34
Rot. Bonds5

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

2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876373) has the molecular formula C27H20F4N2O4 and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
PubChem CID156876373
Molecular FormulaC27H20F4N2O4
Molecular Weight512.46 g/mol
Exact Mass512.14
IUPAC Name2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(N3Cc4ccc(F)cc4C3)oc12
InChIInChI=1S/C27H20F4N2O4/c1-14(32-22-5-3-2-4-19(22)26(35)36)20-9-17(27(29,30)31)10-21-23(34)11-24(37-25(20)21)33-12-15-6-7-18(28)8-16(15)13-33/h2-11,14,32H,12-13H2,1H3,(H,35,36)
InChIKeyXDIRAMVMBDTFGD-UHFFFAOYSA-N
XLogP6.34
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (CID 156876373) is 2-[1-[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-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(N3Cc4ccc(F)cc4C3)oc12.
What is the InChIKey of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The InChIKey is XDIRAMVMBDTFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N2O4/c1-14(32-22-5-3-2-4-19(22)26(35)36)20-9-17(27(29,30)31)10-21-23(34)11-24(37-25(20)21)33-12-15-6-7-18(28)8-16(15)13-33/h2-11,14,32H,12-13H2,1H3,(H,35,36).
What are the key properties of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
2-[1-[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 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).