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

C26H19F2NO8 — CID 91474476

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

6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91474476) has the molecular formula C26H19F2NO8 and a molecular weight of 511.43 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 91474476
• Molecular Formula: C26H19F2NO8
• Molecular Weight: 511.43 g/mol
• Exact Mass: 511.11
• IUPAC Name: 6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)CC2C(O)C3C(=Cc4ccc(F)cc4F)c4cccc(O)c4C(=O)C3C(=O)C2(O)C1=O
• InChI: InChI=1S/C26H19F2NO8/c27-10-5-4-9(14(28)7-10)6-12-11-2-1-3-15(30)17(11)22(33)20-18(12)21(32)13-8-16(31)19(25(29)36)23(34)26(13,37)24(20)35/h1-7,13,18-21,30,32,37H,8H2,(H2,29,36)
• InChIKey: XJLYONBDZJQGDZ-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 172.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91474476) is 6-[(2,4-difluorophenyl)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 6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1C(=O)CC2C(O)C3C(=Cc4ccc(F)cc4F)c4cccc(O)c4C(=O)C3C(=O)C2(O)C1=O.

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

The InChIKey is XJLYONBDZJQGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2NO8/c27-10-5-4-9(14(28)7-10)6-12-11-2-1-3-15(30)17(11)22(33)20-18(12)21(32)13-8-16(31)19(25(29)36)23(34)26(13,37)24(20)35/h1-7,13,18-21,30,32,37H,8H2,(H2,29,36).

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

6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 511.43 g/mol, XLogP of 0.57, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91474476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).