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

C31H28N2O6 — CID 19129163

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129163) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129163
• Molecular Formula: C31H28N2O6
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.19
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccccc5c4C)ccc32)ccc1OCC(C)C
• InChI: InChI=1S/C31H28N2O6/c1-17(2)16-36-25-12-9-19(13-27(25)35-4)28-22-11-10-20(14-26(22)39-30(33)23(28)15-32)37-31(34)29-18(3)21-7-5-6-8-24(21)38-29/h5-14,17,28H,16,33H2,1-4H3
• InChIKey: UNZSXZRJLAOHCO-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	6.22
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-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 19129163) is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccccc5c4C)ccc32)ccc1OCC(C)C.

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

The InChIKey is UNZSXZRJLAOHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-17(2)16-36-25-12-9-19(13-27(25)35-4)28-22-11-10-20(14-26(22)39-30(33)23(28)15-32)37-31(34)29-18(3)21-7-5-6-8-24(21)38-29/h5-14,17,28H,16,33H2,1-4H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 6.22, 7 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-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).