N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C31H26N2O6 — CID 108608057

About N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108608057) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108608057
• Molecular Formula: C31H26N2O6
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccco2)c1
• InChI: InChI=1S/C31H26N2O6/c1-19-16-22(13-14-25(19)39-18-21-8-4-3-5-9-21)29(35)27-28(26-12-7-15-38-26)33(31(37)30(27)36)24-11-6-10-23(17-24)32-20(2)34/h3-17,28,35H,18H2,1-2H3,(H,32,34)/b29-27-
• InChIKey: DQZKIUDOFUMANJ-OHYPFYFLSA-N
• XLogP: 5.75
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108608057) is N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccco2)c1.

What is the InChIKey of N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is DQZKIUDOFUMANJ-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H26N2O6/c1-19-16-22(13-14-25(19)39-18-21-8-4-3-5-9-21)29(35)27-28(26-12-7-15-38-26)33(31(37)30(27)36)24-11-6-10-23(17-24)32-20(2)34/h3-17,28,35H,18H2,1-2H3,(H,32,34)/b29-27-.

What are the key properties of N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 522.56 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108608057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).