N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide

C56H42N2O12 — CID 123611970

About N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide

N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide (PubChem CID 123611970) has the molecular formula C56H42N2O12 and a molecular weight of 934.95 g/mol. Its IUPAC name is N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide
• PubChem CID: 123611970
• Molecular Formula: C56H42N2O12
• Molecular Weight: 934.95 g/mol
• Exact Mass: 934.27
• IUPAC Name: N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide
• SMILES: CC(=O)Cc1ccc2c(c1)C(O)=C(/C=C/C=C/C=C1/C(=O)c3ccc(NC(C)=O)cc3C1=O)C2=O.CC(=O)Cc1ccc2c(c1)C(O)=C(/C=C/C=C/C=C1/C(=O)c3ccc(NC(C)=O)cc3C1=O)C2=O
• InChI: InChI=1S/2C28H21NO6/c2*1-15(30)12-17-8-10-19-23(13-17)27(34)21(25(19)32)6-4-3-5-7-22-26(33)20-11-9-18(29-16(2)31)14-24(20)28(22)35/h2*3-11,13-14,34H,12H2,1-2H3,(H,29,31)/b2*5-3+,6-4+,22-7-
• InChIKey: HYBQISIGNZDCBT-AWZJJLBJSA-N
• XLogP: 8.72
• TPSA: 235.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.95
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide?

The IUPAC name of N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide (CID 123611970) is N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide.

What is the SMILES notation for N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide?

The canonical SMILES for N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide is CC(=O)Cc1ccc2c(c1)C(O)=C(/C=C/C=C/C=C1/C(=O)c3ccc(NC(C)=O)cc3C1=O)C2=O.CC(=O)Cc1ccc2c(c1)C(O)=C(/C=C/C=C/C=C1/C(=O)c3ccc(NC(C)=O)cc3C1=O)C2=O.

What is the InChIKey of N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide?

The InChIKey is HYBQISIGNZDCBT-AWZJJLBJSA-N. The full InChI is InChI=1S/2C28H21NO6/c2*1-15(30)12-17-8-10-19-23(13-17)27(34)21(25(19)32)6-4-3-5-7-22-26(33)20-11-9-18(29-16(2)31)14-24(20)28(22)35/h2*3-11,13-14,34H,12H2,1-2H3,(H,29,31)/b2*5-3+,6-4+,22-7-.

What are the key properties of N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide?

N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide has a molecular weight of 934.95 g/mol, XLogP of 8.72, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide is sourced from PubChem (CID 123611970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).