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

C28H26N2O4 — CID 166035157

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

methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate (PubChem CID 166035157) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
• PubChem CID: 166035157
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
• SMILES: COC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)cc(N3Cc4ccccc4C3)oc12
• InChI: InChI=1S/C28H26N2O4/c1-17-12-22(18(2)29-24-11-7-6-10-21(24)28(32)33-3)27-23(13-17)25(31)14-26(34-27)30-15-19-8-4-5-9-20(19)16-30/h4-14,18,29H,15-16H2,1-3H3
• InChIKey: KLZNDWURXYJKMO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate (CID 166035157) is methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate.

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

The canonical SMILES for methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate is COC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)cc(N3Cc4ccccc4C3)oc12.

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

The InChIKey is KLZNDWURXYJKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-17-12-22(18(2)29-24-11-7-6-10-21(24)28(32)33-3)27-23(13-17)25(31)14-26(34-27)30-15-19-8-4-5-9-20(19)16-30/h4-14,18,29H,15-16H2,1-3H3.

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

methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate has a molecular weight of 454.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate is sourced from PubChem (CID 166035157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).