2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile

C28H20N4O8 — CID 102301018

About 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile

2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile (PubChem CID 102301018) has the molecular formula C28H20N4O8 and a molecular weight of 540.49 g/mol. Its IUPAC name is 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile
• PubChem CID: 102301018
• Molecular Formula: C28H20N4O8
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.13
• IUPAC Name: 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile
• SMILES: COc1ccc(O)c(C2C(C#N)=C(N)OC3=C2C(=O)C2=C(C3=O)C(c3cc(OC)ccc3O)C(C#N)=C(N)O2)c1
• InChI: InChI=1S/C28H20N4O8/c1-37-11-3-5-17(33)13(7-11)19-15(9-29)27(31)39-25-21(19)23(35)26-22(24(25)36)20(16(10-30)28(32)40-26)14-8-12(38-2)4-6-18(14)34/h3-8,19-20,33-34H,31-32H2,1-2H3
• InChIKey: SWMHHQDCFIBYEN-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 211.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile?

The IUPAC name of 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile (CID 102301018) is 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile.

What is the SMILES notation for 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile?

The canonical SMILES for 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile is COc1ccc(O)c(C2C(C#N)=C(N)OC3=C2C(=O)C2=C(C3=O)C(c3cc(OC)ccc3O)C(C#N)=C(N)O2)c1.

What is the InChIKey of 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile?

The InChIKey is SWMHHQDCFIBYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O8/c1-37-11-3-5-17(33)13(7-11)19-15(9-29)27(31)39-25-21(19)23(35)26-22(24(25)36)20(16(10-30)28(32)40-26)14-8-12(38-2)4-6-18(14)34/h3-8,19-20,33-34H,31-32H2,1-2H3.

What are the key properties of 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile?

2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile has a molecular weight of 540.49 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-diamino-4,9-bis(2-hydroxy-5-methoxyphenyl)-5,10-dioxo-4,9-dihydropyrano[2,3-g]chromene-3,8-dicarbonitrile is sourced from PubChem (CID 102301018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).