2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane

C29H26N4O8 — CID 139048298

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane (PubChem CID 139048298) has the molecular formula C29H26N4O8 and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane
• PubChem CID: 139048298
• Molecular Formula: C29H26N4O8
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane
• SMILES: C1CCOC1.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.c1cc(/N=N/c2ccncc2)ccn1
• InChI: InChI=1S/C15H10O7.C10H8N4.C4H8O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10;1-2-4-5-3-1/h1-5,16-19,21H;1-8H;1-4H2/b;14-13+
• InChIKey: YJPBDKWIUPHWMR-RXDJDOOOSA-N
• XLogP: 5.68
• TPSA: 191.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane (CID 139048298) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane is C1CCOC1.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.c1cc(/N=N/c2ccncc2)ccn1.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane?

The InChIKey is YJPBDKWIUPHWMR-RXDJDOOOSA-N. The full InChI is InChI=1S/C15H10O7.C10H8N4.C4H8O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10;1-2-4-5-3-1/h1-5,16-19,21H;1-8H;1-4H2/b;14-13+;.

What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane?

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane has a molecular weight of 558.55 g/mol, XLogP of 5.68, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dipyridin-4-yldiazene;oxolane is sourced from PubChem (CID 139048298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).