N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C30H30N2O5 — CID 108683784

About N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108683784) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108683784
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(CC)cc2)c1
• InChI: InChI=1S/C30H30N2O5/c1-4-16-37-25-11-6-8-22(17-25)28(34)26-27(21-14-12-20(5-2)13-15-21)32(30(36)29(26)35)24-10-7-9-23(18-24)31-19(3)33/h6-15,17-18,27,34H,4-5,16H2,1-3H3,(H,31,33)/b28-26+
• InChIKey: BPJAKVDRZZYIEN-BYCLXTJYSA-N
• XLogP: 5.62
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108683784) is N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(CC)cc2)c1.

What is the InChIKey of N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is BPJAKVDRZZYIEN-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-4-16-37-25-11-6-8-22(17-25)28(34)26-27(21-14-12-20(5-2)13-15-21)32(30(36)29(26)35)24-10-7-9-23(18-24)31-19(3)33/h6-15,17-18,27,34H,4-5,16H2,1-3H3,(H,31,33)/b28-26+.

What are the key properties of N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 498.58 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108683784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).