[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

C28H20N2O8 — CID 20999477

About [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 20999477) has the molecular formula C28H20N2O8 and a molecular weight of 512.47 g/mol. Its IUPAC name is [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

• Compound Name: [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
• PubChem CID: 20999477
• Molecular Formula: C28H20N2O8
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.12
• IUPAC Name: [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
• SMILES: Cc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
• InChI: InChI=1S/C28H20N2O8/c1-14-4-6-17(7-5-14)25-26(24(32)21-10-15(2)16(3)11-22(21)37-25)38-23(31)13-29-27(33)19-9-8-18(30(35)36)12-20(19)28(29)34/h4-12H,13H2,1-3H3
• InChIKey: YDJQIGYMNQETKI-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 137.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?

The IUPAC name of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 20999477) is [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

What is the SMILES notation for [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?

The canonical SMILES for [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is Cc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.

What is the InChIKey of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?

The InChIKey is YDJQIGYMNQETKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O8/c1-14-4-6-17(7-5-14)25-26(24(32)21-10-15(2)16(3)11-22(21)37-25)38-23(31)13-29-27(33)19-9-8-18(30(35)36)12-20(19)28(29)34/h4-12H,13H2,1-3H3.

What are the key properties of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?

[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 512.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 20999477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).