ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C30H33N3O4 — CID 166973029

About ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 166973029) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 166973029
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C30H33N3O4/c1-5-7-17-31-28(34)27(29(35)32(31)20-23-11-9-8-10-12-23)19-25-18-21(3)33(22(25)4)26-15-13-24(14-16-26)30(36)37-6-2/h8-16,18-19H,5-7,17,20H2,1-4H3/b27-19-
• InChIKey: NYXMDGOWKLMFRV-DIBXZPPDSA-N
• XLogP: 5.24
• TPSA: 71.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 166973029) is ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)C(=O)N1Cc1ccccc1.

What is the InChIKey of ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is NYXMDGOWKLMFRV-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-5-7-17-31-28(34)27(29(35)32(31)20-23-11-9-8-10-12-23)19-25-18-21(3)33(22(25)4)26-15-13-24(14-16-26)30(36)37-6-2/h8-16,18-19H,5-7,17,20H2,1-4H3/b27-19-.

What are the key properties of ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 499.61 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 166973029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).