4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one

C26H15NO10 — CID 54675815

About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one (PubChem CID 54675815) has the molecular formula C26H15NO10 and a molecular weight of 501.40 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one
• PubChem CID: 54675815
• Molecular Formula: C26H15NO10
• Molecular Weight: 501.40 g/mol
• Exact Mass: 501.07
• IUPAC Name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one
• SMILES: O=c1oc2ccccc2c(O)c1C(c1cc2c(cc1[N+](=O)[O-])OCO2)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C26H15NO10/c28-23-12-5-1-3-7-16(12)36-25(30)21(23)20(14-9-18-19(35-11-34-18)10-15(14)27(32)33)22-24(29)13-6-2-4-8-17(13)37-26(22)31/h1-10,20,28-29H,11H2
• InChIKey: IHCOPGSWOIAIJD-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 162.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one?

The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one (CID 54675815) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one.

What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one?

The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(c1cc2c(cc1[N+](=O)[O-])OCO2)c1c(O)c2ccccc2oc1=O.

What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one?

The InChIKey is IHCOPGSWOIAIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO10/c28-23-12-5-1-3-7-16(12)36-25(30)21(23)20(14-9-18-19(35-11-34-18)10-15(14)27(32)33)22-24(29)13-6-2-4-8-17(13)37-26(22)31/h1-10,20,28-29H,11H2.

What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one?

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one has a molecular weight of 501.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one is sourced from PubChem (CID 54675815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).