methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate

C27H20O7 — CID 71827106

About methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate

methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate (PubChem CID 71827106) has the molecular formula C27H20O7 and a molecular weight of 456.45 g/mol. Its IUPAC name is methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate
• PubChem CID: 71827106
• Molecular Formula: C27H20O7
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.12
• IUPAC Name: methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate
• SMILES: COC(=O)c1ccc(C2CC(=O)Oc3cc(OC)c4c(=O)cc(-c5ccccc5)oc4c32)cc1
• InChI: InChI=1S/C27H20O7/c1-31-21-14-22-24(26-25(21)19(28)13-20(34-26)16-6-4-3-5-7-16)18(12-23(29)33-22)15-8-10-17(11-9-15)27(30)32-2/h3-11,13-14,18H,12H2,1-2H3
• InChIKey: TUSAWBKOSJDKSL-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 92.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate?

The IUPAC name of methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate (CID 71827106) is methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate.

What is the SMILES notation for methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate?

The canonical SMILES for methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate is COC(=O)c1ccc(C2CC(=O)Oc3cc(OC)c4c(=O)cc(-c5ccccc5)oc4c32)cc1.

What is the InChIKey of methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate?

The InChIKey is TUSAWBKOSJDKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O7/c1-31-21-14-22-24(26-25(21)19(28)13-20(34-26)16-6-4-3-5-7-16)18(12-23(29)33-22)15-8-10-17(11-9-15)27(30)32-2/h3-11,13-14,18H,12H2,1-2H3.

What are the key properties of methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate?

methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate has a molecular weight of 456.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate is sourced from PubChem (CID 71827106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).