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

C28H20F3N3O4 — CID 156876253

IUPAC2-[1-[2-(5-cyano-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(C#N)cc4C3)oc12
InChIInChI=1S/C28H20F3N3O4/c1-15(33-23-5-3-2-4-20(23)27(36)37)21-9-19(28(29,30)31)10-22-24(35)11-25(38-26(21)22)34-13-17-7-6-16(12-32)8-18(17)14-34/h2-11,15,33H,13-14H2,1H3,(H,36,37)
InChIKeyGEQCCJKUZBWPFE-UHFFFAOYSA-N
MW519.48 g/mol
LogP6.07
Rot. Bonds5

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

2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876253) has the molecular formula C28H20F3N3O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
PubChem CID156876253
Molecular FormulaC28H20F3N3O4
Molecular Weight519.48 g/mol
Exact Mass519.14
IUPAC Name2-[1-[2-(5-cyano-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(C#N)cc4C3)oc12
InChIInChI=1S/C28H20F3N3O4/c1-15(33-23-5-3-2-4-20(23)27(36)37)21-9-19(28(29,30)31)10-22-24(35)11-25(38-26(21)22)34-13-17-7-6-16(12-32)8-18(17)14-34/h2-11,15,33H,13-14H2,1H3,(H,36,37)
InChIKeyGEQCCJKUZBWPFE-UHFFFAOYSA-N
XLogP6.07
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (CID 156876253) is 2-[1-[2-(5-cyano-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-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(5-cyano-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(C#N)cc4C3)oc12.
What is the InChIKey of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The InChIKey is GEQCCJKUZBWPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O4/c1-15(33-23-5-3-2-4-20(23)27(36)37)21-9-19(28(29,30)31)10-22-24(35)11-25(38-26(21)22)34-13-17-7-6-16(12-32)8-18(17)14-34/h2-11,15,33H,13-14H2,1H3,(H,36,37).
What are the key properties of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid has a molecular weight of 519.48 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).