ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate

C28H30FN3O6 — CID 70002229

About ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate

ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate (PubChem CID 70002229) has the molecular formula C28H30FN3O6 and a molecular weight of 523.56 g/mol. Its IUPAC name is ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
• PubChem CID: 70002229
• Molecular Formula: C28H30FN3O6
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
• SMILES: CCOC(=O)C(Nc1ccc(/C(N)=N/C(=O)c2ccccc2)cc1)c1cc(OCC)c(OCCO)cc1F
• InChI: InChI=1S/C28H30FN3O6/c1-3-36-23-16-21(22(29)17-24(23)38-15-14-33)25(28(35)37-4-2)31-20-12-10-18(11-13-20)26(30)32-27(34)19-8-6-5-7-9-19/h5-13,16-17,25,31,33H,3-4,14-15H2,1-2H3,(H2,30,32,34)
• InChIKey: SZVXFIATBBBFJY-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 132.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?

The IUPAC name of ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate (CID 70002229) is ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?

The canonical SMILES for ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate is CCOC(=O)C(Nc1ccc(/C(N)=N/C(=O)c2ccccc2)cc1)c1cc(OCC)c(OCCO)cc1F.

What is the InChIKey of ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?

The InChIKey is SZVXFIATBBBFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6/c1-3-36-23-16-21(22(29)17-24(23)38-15-14-33)25(28(35)37-4-2)31-20-12-10-18(11-13-20)26(30)32-27(34)19-8-6-5-7-9-19/h5-13,16-17,25,31,33H,3-4,14-15H2,1-2H3,(H2,30,32,34).

What are the key properties of ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?

ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate has a molecular weight of 523.56 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate is sourced from PubChem (CID 70002229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).