[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate

C33H27FN2O5 — CID 19126257

About [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 19126257) has the molecular formula C33H27FN2O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
• PubChem CID: 19126257
• Molecular Formula: C33H27FN2O5
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.19
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
• SMILES: Cc1cccc(C)c1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C33H27FN2O5/c1-20-4-3-5-21(2)32(20)39-19-30(37)40-26-14-15-27-29(16-26)41-33(36)28(17-35)31(27)23-8-12-25(13-9-23)38-18-22-6-10-24(34)11-7-22/h3-16,31H,18-19,36H2,1-2H3
• InChIKey: XCUQZOAPSUMNCR-UHFFFAOYSA-N
• XLogP: 6.22
• 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	550.59
LogP ≤ 5	6.22
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-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate (CID 19126257) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(OCc2ccc(F)cc2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate?

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

What are the key properties of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate?

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 550.59 g/mol, XLogP of 6.22, 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-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 19126257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).