[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate

C32H25FN2O6 — CID 19123116

About [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate

[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate (PubChem CID 19123116) has the molecular formula C32H25FN2O6 and a molecular weight of 552.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
• PubChem CID: 19123116
• Molecular Formula: C32H25FN2O6
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.17
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(F)cc4)ccc32)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H25FN2O6/c1-37-29-15-21(7-14-27(29)39-18-20-5-3-2-4-6-20)31-25-13-12-24(16-28(25)41-32(35)26(31)17-34)40-30(36)19-38-23-10-8-22(33)9-11-23/h2-16,31H,18-19,35H2,1H3
• InChIKey: NGJSAMURJXCEEQ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate (CID 19123116) is [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(F)cc4)ccc32)ccc1OCc1ccccc1.

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

The InChIKey is NGJSAMURJXCEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O6/c1-37-29-15-21(7-14-27(29)39-18-20-5-3-2-4-6-20)31-25-13-12-24(16-28(25)41-32(35)26(31)17-34)40-30(36)19-38-23-10-8-22(33)9-11-23/h2-16,31H,18-19,35H2,1H3.

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

[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate has a molecular weight of 552.56 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 19123116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).