(2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate

C30H23N3O7 — CID 154028008

About (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate (PubChem CID 154028008) has the molecular formula C30H23N3O7 and a molecular weight of 537.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate
• PubChem CID: 154028008
• Molecular Formula: C30H23N3O7
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.15
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate
• SMILES: COc1ccc2oc(=O)c(C3=NN(c4ccc(C(=O)ON5C(=O)CCC5=O)cc4)C(c4ccccc4)C3)cc2c1
• InChI: InChI=1S/C30H23N3O7/c1-38-22-11-12-26-20(15-22)16-23(30(37)39-26)24-17-25(18-5-3-2-4-6-18)32(31-24)21-9-7-19(8-10-21)29(36)40-33-27(34)13-14-28(33)35/h2-12,15-16,25H,13-14,17H2,1H3
• InChIKey: KAGIJXSNOBGPQK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 118.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate (CID 154028008) is (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate is COc1ccc2oc(=O)c(C3=NN(c4ccc(C(=O)ON5C(=O)CCC5=O)cc4)C(c4ccccc4)C3)cc2c1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate?

The InChIKey is KAGIJXSNOBGPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O7/c1-38-22-11-12-26-20(15-22)16-23(30(37)39-26)24-17-25(18-5-3-2-4-6-18)32(31-24)21-9-7-19(8-10-21)29(36)40-33-27(34)13-14-28(33)35/h2-12,15-16,25H,13-14,17H2,1H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate?

(2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate has a molecular weight of 537.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate is sourced from PubChem (CID 154028008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).