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

C36H30N2O6 — CID 19129955

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

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129955) has the molecular formula C36H30N2O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129955
• Molecular Formula: C36H30N2O6
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.21
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccccc5c4C)ccc32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C36H30N2O6/c1-4-40-32-17-24(13-16-30(32)41-20-23-11-9-21(2)10-12-23)33-27-15-14-25(18-31(27)44-35(38)28(33)19-37)42-36(39)34-22(3)26-7-5-6-8-29(26)43-34/h5-18,33H,4,20,38H2,1-3H3
• InChIKey: USCWLQPJVHYCCC-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	7.46
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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 19129955) is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccccc5c4C)ccc32)ccc1OCc1ccc(C)cc1.

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

The InChIKey is USCWLQPJVHYCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O6/c1-4-40-32-17-24(13-16-30(32)41-20-23-11-9-21(2)10-12-23)33-27-15-14-25(18-31(27)44-35(38)28(33)19-37)42-36(39)34-22(3)26-7-5-6-8-29(26)43-34/h5-18,33H,4,20,38H2,1-3H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 586.64 g/mol, XLogP of 7.46, 8 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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).