[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate

C32H27N3O9 — CID 19187507

About [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 19187507) has the molecular formula C32H27N3O9 and a molecular weight of 597.58 g/mol. Its IUPAC name is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

• Compound Name: [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
• PubChem CID: 19187507
• Molecular Formula: C32H27N3O9
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.17
• IUPAC Name: [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
• SMILES: O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1
• InChI: InChI=1S/C32H27N3O9/c36-27(12-5-2-6-17-34-30(38)23-10-7-11-25(35(41)42)28(23)31(34)39)43-22-14-13-21-18-24(32(40)44-26(21)19-22)29(37)33-16-15-20-8-3-1-4-9-20/h1,3-4,7-11,13-14,18-19H,2,5-6,12,15-17H2,(H,33,37)
• InChIKey: FEORKSZPECNYCT-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 166.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?

The IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate (CID 19187507) is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate.

What is the SMILES notation for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?

The canonical SMILES for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate is O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1.

What is the InChIKey of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?

The InChIKey is FEORKSZPECNYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O9/c36-27(12-5-2-6-17-34-30(38)23-10-7-11-25(35(41)42)28(23)31(34)39)43-22-14-13-21-18-24(32(40)44-26(21)19-22)29(37)33-16-15-20-8-3-1-4-9-20/h1,3-4,7-11,13-14,18-19H,2,5-6,12,15-17H2,(H,33,37).

What are the key properties of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 597.58 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 19187507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).