ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate

C32H27NO4 — CID 3123642

About ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 3123642) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 3123642
• Molecular Formula: C32H27NO4
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.19
• IUPAC Name: ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(C=C3C=C(c4ccccc4)N(c4cc(C)ccc4C)C3=O)o2)cc1
• InChI: InChI=1S/C32H27NO4/c1-4-36-32(35)25-14-12-24(13-15-25)30-17-16-27(37-30)19-26-20-29(23-8-6-5-7-9-23)33(31(26)34)28-18-21(2)10-11-22(28)3/h5-20H,4H2,1-3H3
• InChIKey: LQXZQDUOZLHNNE-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate (CID 3123642) is ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C3C=C(c4ccccc4)N(c4cc(C)ccc4C)C3=O)o2)cc1.

What is the InChIKey of ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is LQXZQDUOZLHNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO4/c1-4-36-32(35)25-14-12-24(13-15-25)30-17-16-27(37-30)19-26-20-29(23-8-6-5-7-9-23)33(31(26)34)28-18-21(2)10-11-22(28)3/h5-20H,4H2,1-3H3.

What are the key properties of ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 489.57 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3123642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).