[2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C33H22F2N2O5 — CID 19129773

About [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129773) has the molecular formula C33H22F2N2O5 and a molecular weight of 564.54 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129773
• Molecular Formula: C33H22F2N2O5
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.15
• IUPAC Name: [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
• SMILES: Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(F)cc3)c2)oc2ccc(F)cc12
• InChI: InChI=1S/C33H22F2N2O5/c1-18-26-14-22(35)9-12-28(26)41-31(18)33(38)40-24-10-11-25-29(15-24)42-32(37)27(16-36)30(25)20-3-2-4-23(13-20)39-17-19-5-7-21(34)8-6-19/h2-15,30H,17,37H2,1H3
• InChIKey: BGZFOIXOCBHUCU-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	7.04
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-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 19129773) is [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(F)cc3)c2)oc2ccc(F)cc12.

What is the InChIKey of [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is BGZFOIXOCBHUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N2O5/c1-18-26-14-22(35)9-12-28(26)41-31(18)33(38)40-24-10-11-25-29(15-24)42-32(37)27(16-36)30(25)20-3-2-4-23(13-20)39-17-19-5-7-21(34)8-6-19/h2-15,30H,17,37H2,1H3.

What are the key properties of [2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 564.54 g/mol, XLogP of 7.04, 6 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-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).