ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate

C25H22N2O4 — CID 3134799

About ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 3134799) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
• PubChem CID: 3134799
• Molecular Formula: C25H22N2O4
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.16
• IUPAC Name: ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3c(C)cccc3C)o2)cc1
• InChI: InChI=1S/C25H22N2O4/c1-4-30-25(29)19-10-8-18(9-11-19)22-13-12-21(31-22)14-20(15-26)24(28)27-23-16(2)6-5-7-17(23)3/h5-14H,4H2,1-3H3,(H,27,28)
• InChIKey: UVFAJRWIMZVKDN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 92.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 3134799) is ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3c(C)cccc3C)o2)cc1.

What is the InChIKey of ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The InChIKey is UVFAJRWIMZVKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-4-30-25(29)19-10-8-18(9-11-19)22-13-12-21(31-22)14-20(15-26)24(28)27-23-16(2)6-5-7-17(23)3/h5-14H,4H2,1-3H3,(H,27,28).

What are the key properties of ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?

ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 414.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 3134799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).