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

C32H24F2N2O5 — CID 19126742

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

[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (PubChem CID 19126742) has the molecular formula C32H24F2N2O5 and a molecular weight of 554.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
• PubChem CID: 19126742
• Molecular Formula: C32H24F2N2O5
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.17
• IUPAC Name: [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
• SMILES: CC(Oc1ccccc1F)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(OCc2ccccc2F)c1
• InChI: InChI=1S/C32H24F2N2O5/c1-19(39-28-12-5-4-11-27(28)34)32(37)40-23-13-14-24-29(16-23)41-31(36)25(17-35)30(24)20-8-6-9-22(15-20)38-18-21-7-2-3-10-26(21)33/h2-16,19,30H,18,36H2,1H3
• InChIKey: WXWCEMIRGWCMQJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	6.13
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-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (CID 19126742) is [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate is CC(Oc1ccccc1F)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(OCc2ccccc2F)c1.

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

The InChIKey is WXWCEMIRGWCMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N2O5/c1-19(39-28-12-5-4-11-27(28)34)32(37)40-23-13-14-24-29(16-23)41-31(36)25(17-35)30(24)20-8-6-9-22(15-20)38-18-21-7-2-3-10-26(21)33/h2-16,19,30H,18,36H2,1H3.

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

[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate has a molecular weight of 554.55 g/mol, XLogP of 6.13, 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-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate is sourced from PubChem (CID 19126742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).