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

C35H27FN2O5 — CID 19129579

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129579) has the molecular formula C35H27FN2O5 and a molecular weight of 574.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129579
• Molecular Formula: C35H27FN2O5
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.19
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCc1ccc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccc(OCc4ccccc4F)cc3)c(C)c2c1
• InChI: InChI=1S/C35H27FN2O5/c1-3-21-8-15-30-27(16-21)20(2)33(42-30)35(39)41-25-13-14-26-31(17-25)43-34(38)28(18-37)32(26)22-9-11-24(12-10-22)40-19-23-6-4-5-7-29(23)36/h4-17,32H,3,19,38H2,1-2H3
• InChIKey: ABCMPIOSAVQUAD-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	7.46
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-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (CID 19129579) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is CCc1ccc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccc(OCc4ccccc4F)cc3)c(C)c2c1.

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

The InChIKey is ABCMPIOSAVQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN2O5/c1-3-21-8-15-30-27(16-21)20(2)33(42-30)35(39)41-25-13-14-26-31(17-25)43-34(38)28(18-37)32(26)22-9-11-24(12-10-22)40-19-23-6-4-5-7-29(23)36/h4-17,32H,3,19,38H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 574.61 g/mol, XLogP of 7.46, 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-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).