[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate

C28H28N2O6 — CID 19124969

About [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate (PubChem CID 19124969) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
• PubChem CID: 19124969
• Molecular Formula: C28H28N2O6
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.19
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C28H28N2O6/c1-4-32-25-14-18(7-10-22(25)34-13-11-17(2)3)26-20-9-8-19(35-28(31)23-6-5-12-33-23)15-24(20)36-27(30)21(26)16-29/h5-10,12,14-15,17,26H,4,11,13,30H2,1-3H3
• InChIKey: PGGGQQUYGAQTOA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.54
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-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate (CID 19124969) is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)ccc1OCCC(C)C.

What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate?

The InChIKey is PGGGQQUYGAQTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-4-32-25-14-18(7-10-22(25)34-13-11-17(2)3)26-20-9-8-19(35-28(31)23-6-5-12-33-23)15-24(20)36-27(30)21(26)16-29/h5-10,12,14-15,17,26H,4,11,13,30H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate?

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 5.54, 9 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-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 19124969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).