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

C32H25FN2O5 — CID 19126948

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

[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate (PubChem CID 19126948) has the molecular formula C32H25FN2O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
• PubChem CID: 19126948
• Molecular Formula: C32H25FN2O5
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.17
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(F)cc4)ccc32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C32H25FN2O5/c1-19-3-5-20(6-4-19)18-38-27-14-9-22(15-29(27)37-2)30-25-13-12-24(16-28(25)40-31(35)26(30)17-34)39-32(36)21-7-10-23(33)11-8-21/h3-16,30H,18,35H2,1-2H3
• InChIKey: XPYKOPGAYTURQR-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	6.16
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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate (CID 19126948) is [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(F)cc4)ccc32)ccc1OCc1ccc(C)cc1.

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

The InChIKey is XPYKOPGAYTURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O5/c1-19-3-5-20(6-4-19)18-38-27-14-9-22(15-29(27)37-2)30-25-13-12-24(16-28(25)40-31(35)26(30)17-34)39-32(36)21-7-10-23(33)11-8-21/h3-16,30H,18,35H2,1-2H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate has a molecular weight of 536.56 g/mol, XLogP of 6.16, 7 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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate is sourced from PubChem (CID 19126948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).