[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C30H24N2O7 — CID 19187459

About [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 19187459) has the molecular formula C30H24N2O7 and a molecular weight of 524.53 g/mol. Its IUPAC name is [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

• Compound Name: [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
• PubChem CID: 19187459
• Molecular Formula: C30H24N2O7
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.16
• IUPAC Name: [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
• SMILES: CC(C)NC(=O)c1cc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2oc1=O
• InChI: InChI=1S/C30H24N2O7/c1-17(2)31-26(33)23-15-19-12-13-20(16-25(19)39-29(23)36)38-30(37)24(14-18-8-4-3-5-9-18)32-27(34)21-10-6-7-11-22(21)28(32)35/h3-13,15-17,24H,14H2,1-2H3,(H,31,33)
• InChIKey: NBKWTFFKKZTZRY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 122.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

The IUPAC name of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 19187459) is [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

What is the SMILES notation for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

The canonical SMILES for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CC(C)NC(=O)c1cc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2oc1=O.

What is the InChIKey of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

The InChIKey is NBKWTFFKKZTZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O7/c1-17(2)31-26(33)23-15-19-12-13-20(16-25(19)39-29(23)36)38-30(37)24(14-18-8-4-3-5-9-18)32-27(34)21-10-6-7-11-22(21)28(32)35/h3-13,15-17,24H,14H2,1-2H3,(H,31,33).

What are the key properties of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 524.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 19187459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).