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

C32H25FN2O5 — CID 19126254

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (PubChem CID 19126254) has the molecular formula C32H25FN2O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
• PubChem CID: 19126254
• Molecular Formula: C32H25FN2O5
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.17
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
• SMILES: Cc1cccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C32H25FN2O5/c1-20-3-2-4-25(15-20)38-19-30(36)39-26-13-14-27-29(16-26)40-32(35)28(17-34)31(27)22-7-11-24(12-8-22)37-18-21-5-9-23(33)10-6-21/h2-16,31H,18-19,35H2,1H3
• InChIKey: CIRVBESDWAOIKV-UHFFFAOYSA-N
• XLogP: 5.92
• 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	5.92
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-(3-methylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (CID 19126254) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(F)cc3)cc2)c1.

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

The InChIKey is CIRVBESDWAOIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O5/c1-20-3-2-4-25(15-20)38-19-30(36)39-26-13-14-27-29(16-26)40-32(35)28(17-34)31(27)22-7-11-24(12-8-22)37-18-21-5-9-23(33)10-6-21/h2-16,31H,18-19,35H2,1H3.

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate has a molecular weight of 536.56 g/mol, XLogP of 5.92, 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-(3-methylphenoxy)acetate is sourced from PubChem (CID 19126254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).