2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid

C27H20FN3O4 — CID 156876556

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

2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876556) has the molecular formula C27H20FN3O4 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 156876556
• Molecular Formula: C27H20FN3O4
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.14
• IUPAC Name: 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: CC(Nc1ccccc1C(=O)O)c1cc(F)cc2c(=O)cc(N3Cc4ccc(C#N)cc4C3)oc12
• InChI: InChI=1S/C27H20FN3O4/c1-15(30-23-5-3-2-4-20(23)27(33)34)21-9-19(28)10-22-24(32)11-25(35-26(21)22)31-13-17-7-6-16(12-29)8-18(17)14-31/h2-11,15,30H,13-14H2,1H3,(H,33,34)
• InChIKey: JCUQJMLOOCMKDW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 156876556) is 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cc(F)cc2c(=O)cc(N3Cc4ccc(C#N)cc4C3)oc12.

What is the InChIKey of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid?

The InChIKey is JCUQJMLOOCMKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4/c1-15(30-23-5-3-2-4-20(23)27(33)34)21-9-19(28)10-22-24(32)11-25(35-26(21)22)31-13-17-7-6-16(12-29)8-18(17)14-31/h2-11,15,30H,13-14H2,1H3,(H,33,34).

What are the key properties of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid?

2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 469.47 g/mol, XLogP of 5.20, 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)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).