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

C27H23FN2O4 — CID 166772953

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

2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166772953) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 166772953
• Molecular Formula: C27H23FN2O4
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.16
• IUPAC Name: 2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: Cc1c(N2Cc3ccccc3C2)oc2c(CCNc3ccccc3C(=O)O)cc(F)cc2c1=O
• InChI: InChI=1S/C27H23FN2O4/c1-16-24(31)22-13-20(28)12-17(10-11-29-23-9-5-4-8-21(23)27(32)33)25(22)34-26(16)30-14-18-6-2-3-7-19(18)15-30/h2-9,12-13,29H,10-11,14-15H2,1H3,(H,32,33)
• InChIKey: NTXSHBWKJZSDMH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166772953) is 2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

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

The canonical SMILES for 2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1c(N2Cc3ccccc3C2)oc2c(CCNc3ccccc3C(=O)O)cc(F)cc2c1=O.

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

The InChIKey is NTXSHBWKJZSDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-16-24(31)22-13-20(28)12-17(10-11-29-23-9-5-4-8-21(23)27(32)33)25(22)34-26(16)30-14-18-6-2-3-7-19(18)15-30/h2-9,12-13,29H,10-11,14-15H2,1H3,(H,32,33).

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

2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 458.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166772953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).