(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C26H24N2O5 — CID 41317750

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 41317750) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

• Compound Name: (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
• PubChem CID: 41317750
• Molecular Formula: C26H24N2O5
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.17
• IUPAC Name: (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
• SMILES: O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1cc(=O)oc2cc3c(cc12)CCC3
• InChI: InChI=1S/C26H24N2O5/c29-24(28-12-11-22(27-28)17-5-2-1-3-6-17)9-10-25(30)32-16-20-15-26(31)33-23-14-19-8-4-7-18(19)13-21(20)23/h1-3,5-6,13-15H,4,7-12,16H2
• InChIKey: FOESQLYQTOHWPM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 89.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?

The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 41317750) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?

The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1cc(=O)oc2cc3c(cc12)CCC3.

What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?

The InChIKey is FOESQLYQTOHWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-24(28-12-11-22(27-28)17-5-2-1-3-6-17)9-10-25(30)32-16-20-15-26(31)33-23-14-19-8-4-7-18(19)13-21(20)23/h1-3,5-6,13-15H,4,7-12,16H2.

What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 444.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 41317750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).