N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C30H31N3O5 — CID 108706463

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

N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108706463) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108706463
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(NC(C)=O)cc2)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H31N3O5/c1-17-15-18(2)29(38-6)24(16-17)27(35)25-26(20-7-11-22(12-8-20)32(4)5)33(30(37)28(25)36)23-13-9-21(10-14-23)31-19(3)34/h7-16,26,35H,1-6H3,(H,31,34)/b27-25+
• InChIKey: VYQKJQBDAKFIJD-IMVLJIQESA-N
• XLogP: 4.96
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.96
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-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108706463) is N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(NC(C)=O)cc2)C1c1ccc(N(C)C)cc1.

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

The InChIKey is VYQKJQBDAKFIJD-IMVLJIQESA-N. The full InChI is InChI=1S/C30H31N3O5/c1-17-15-18(2)29(38-6)24(16-17)27(35)25-26(20-7-11-22(12-8-20)32(4)5)33(30(37)28(25)36)23-13-9-21(10-14-23)31-19(3)34/h7-16,26,35H,1-6H3,(H,31,34)/b27-25+.

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

N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 513.59 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108706463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).