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

C32H25FN2O5 — CID 19126195

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate (PubChem CID 19126195) has the molecular formula C32H25FN2O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate
• PubChem CID: 19126195
• Molecular Formula: C32H25FN2O5
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.17
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate
• SMILES: CCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)cc2)c1
• InChI: InChI=1S/C32H25FN2O5/c1-2-37-24-8-5-7-21(16-24)32(36)39-25-14-15-26-29(17-25)40-31(35)27(18-34)30(26)20-10-12-23(13-11-20)38-19-22-6-3-4-9-28(22)33/h3-17,30H,2,19,35H2,1H3
• InChIKey: NKYCCMPDYCNSEF-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	6.24
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-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate (CID 19126195) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate is CCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)cc2)c1.

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

The InChIKey is NKYCCMPDYCNSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O5/c1-2-37-24-8-5-7-21(16-24)32(36)39-25-14-15-26-29(17-25)40-31(35)27(18-34)30(26)20-10-12-23(13-11-20)38-19-22-6-3-4-9-28(22)33/h3-17,30H,2,19,35H2,1H3.

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate has a molecular weight of 536.56 g/mol, XLogP of 6.24, 8 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-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate is sourced from PubChem (CID 19126195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).