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

C35H31FN2O6 — CID 19127462

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

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (PubChem CID 19127462) has the molecular formula C35H31FN2O6 and a molecular weight of 594.64 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
• PubChem CID: 19127462
• Molecular Formula: C35H31FN2O6
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.22
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccccc4F)ccc32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C35H31FN2O6/c1-4-40-32-17-24(13-16-30(32)41-20-23-11-9-21(2)10-12-23)33-26-15-14-25(18-31(26)44-34(38)27(33)19-37)43-35(39)22(3)42-29-8-6-5-7-28(29)36/h5-18,22,33H,4,20,38H2,1-3H3
• InChIKey: LWZXVIHNOLPCGH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	6.70
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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (CID 19127462) is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccccc4F)ccc32)ccc1OCc1ccc(C)cc1.

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

The InChIKey is LWZXVIHNOLPCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O6/c1-4-40-32-17-24(13-16-30(32)41-20-23-11-9-21(2)10-12-23)33-26-15-14-25(18-31(26)44-34(38)27(33)19-37)43-35(39)22(3)42-29-8-6-5-7-28(29)36/h5-18,22,33H,4,20,38H2,1-3H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate has a molecular weight of 594.64 g/mol, XLogP of 6.70, 10 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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate is sourced from PubChem (CID 19127462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).