[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate

C33H27FN2O5 — CID 19127732

About [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate

[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate (PubChem CID 19127732) has the molecular formula C33H27FN2O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate
• PubChem CID: 19127732
• Molecular Formula: C33H27FN2O5
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.19
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C33H27FN2O5/c1-2-38-30-17-22(12-15-28(30)39-20-23-10-6-7-11-27(23)34)32-25-14-13-24(18-29(25)41-33(36)26(32)19-35)40-31(37)16-21-8-4-3-5-9-21/h3-15,17-18,32H,2,16,20,36H2,1H3
• InChIKey: QPJAFRZXCLWIPW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate (CID 19127732) is [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate?

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)ccc1OCc1ccccc1F.

What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate?

The InChIKey is QPJAFRZXCLWIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2O5/c1-2-38-30-17-22(12-15-28(30)39-20-23-10-6-7-11-27(23)34)32-25-14-13-24(18-29(25)41-33(36)26(32)19-35)40-31(37)16-21-8-4-3-5-9-21/h3-15,17-18,32H,2,16,20,36H2,1H3.

What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate?

[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate has a molecular weight of 550.59 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate is sourced from PubChem (CID 19127732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).