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

C26H20ClNO8 — CID 90822783

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

6-[(2-chlorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 90822783) has the molecular formula C26H20ClNO8 and a molecular weight of 509.90 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)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-chlorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 90822783
• Molecular Formula: C26H20ClNO8
• Molecular Weight: 509.90 g/mol
• Exact Mass: 509.09
• IUPAC Name: 6-[(2-chlorophenyl)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(=Cc4ccccc4Cl)c4cccc(O)c4C(=O)C3C(=O)C2(O)C1=O
• InChI: InChI=1S/C26H20ClNO8/c27-14-6-2-1-4-10(14)8-12-11-5-3-7-15(29)17(11)22(32)20-18(12)21(31)13-9-16(30)19(25(28)35)23(33)26(13,36)24(20)34/h1-8,13,18-21,29,31,36H,9H2,(H2,28,35)
• InChIKey: LZHSHCAYEWJGOL-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 172.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.90
LogP ≤ 5	0.95
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-chlorophenyl)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-chlorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 90822783) is 6-[(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(=Cc4ccccc4Cl)c4cccc(O)c4C(=O)C3C(=O)C2(O)C1=O.

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

The InChIKey is LZHSHCAYEWJGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO8/c27-14-6-2-1-4-10(14)8-12-11-5-3-7-15(29)17(11)22(32)20-18(12)21(31)13-9-16(30)19(25(28)35)23(33)26(13,36)24(20)34/h1-8,13,18-21,29,31,36H,9H2,(H2,28,35).

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

6-[(2-chlorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 509.90 g/mol, XLogP of 0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chlorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 90822783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).