(6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C28H25NO9 — CID 123471713

About (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 123471713) has the molecular formula C28H25NO9 and a molecular weight of 519.51 g/mol. Its IUPAC name is (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 123471713
• Molecular Formula: C28H25NO9
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.15
• IUPAC Name: (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCOc1ccc(/C=C2\c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(N)=O)C(=O)CC4C(O)C23)cc1
• InChI: InChI=1S/C28H25NO9/c1-2-38-13-8-6-12(7-9-13)10-15-14-4-3-5-17(30)19(14)24(33)22-20(15)23(32)16-11-18(31)21(27(29)36)25(34)28(16,37)26(22)35/h3-10,16,20-23,30,32,37H,2,11H2,1H3,(H2,29,36)/b15-10+
• InChIKey: KBNDVRSBPJLJET-XNTDXEJSSA-N
• XLogP: 0.69
• TPSA: 181.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 123471713) is (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CCOc1ccc(/C=C2\c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(N)=O)C(=O)CC4C(O)C23)cc1.

What is the InChIKey of (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is KBNDVRSBPJLJET-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H25NO9/c1-2-38-13-8-6-12(7-9-13)10-15-14-4-3-5-17(30)19(14)24(33)22-20(15)23(32)16-11-18(31)21(27(29)36)25(34)28(16,37)26(22)35/h3-10,16,20-23,30,32,37H,2,11H2,1H3,(H2,29,36)/b15-10+.

What are the key properties of (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

(6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 519.51 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 123471713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).