(6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate

C36H31NO8 — CID 71953583

About (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate

(6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 71953583) has the molecular formula C36H31NO8 and a molecular weight of 605.64 g/mol. Its IUPAC name is (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 71953583
• Molecular Formula: C36H31NO8
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.20
• IUPAC Name: (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CC(C)(C)C1CC(=Cc2ccc3c(c2)OCO3)c2nc3ccccc3c(C(=O)OCc3cc(=O)oc4cc(O)c(O)cc34)c2C1
• InChI: InChI=1S/C36H31NO8/c1-36(2,3)22-12-20(10-19-8-9-29-31(11-19)44-18-43-29)34-25(14-22)33(23-6-4-5-7-26(23)37-34)35(41)42-17-21-13-32(40)45-30-16-28(39)27(38)15-24(21)30/h4-11,13,15-16,22,38-39H,12,14,17-18H2,1-3H3
• InChIKey: UWVGAGGHBUNQKK-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 71953583) is (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate is CC(C)(C)C1CC(=Cc2ccc3c(c2)OCO3)c2nc3ccccc3c(C(=O)OCc3cc(=O)oc4cc(O)c(O)cc34)c2C1.

What is the InChIKey of (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is UWVGAGGHBUNQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO8/c1-36(2,3)22-12-20(10-19-8-9-29-31(11-19)44-18-43-29)34-25(14-22)33(23-6-4-5-7-26(23)37-34)35(41)42-17-21-13-32(40)45-30-16-28(39)27(38)15-24(21)30/h4-11,13,15-16,22,38-39H,12,14,17-18H2,1-3H3.

What are the key properties of (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?

(6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 605.64 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 71953583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).