[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate

C30H26N2O4 — CID 19128839

About [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 19128839) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19128839
• Molecular Formula: C30H26N2O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.19
• IUPAC Name: [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate
• SMILES: CCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5c(C)c(C)ccc5c4C)ccc32)cc1
• InChI: InChI=1S/C30H26N2O4/c1-5-19-7-9-20(10-8-19)26-23-13-11-21(14-25(23)35-29(32)24(26)15-31)34-30(33)28-18(4)22-12-6-16(2)17(3)27(22)36-28/h6-14,26H,5,32H2,1-4H3
• InChIKey: GRPJJENMVDSTJO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate (CID 19128839) is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate is CCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5c(C)c(C)ccc5c4C)ccc32)cc1.

What is the InChIKey of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate?

The InChIKey is GRPJJENMVDSTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-5-19-7-9-20(10-8-19)26-23-13-11-21(14-25(23)35-29(32)24(26)15-31)34-30(33)28-18(4)22-12-6-16(2)17(3)27(22)36-28/h6-14,26H,5,32H2,1-4H3.

What are the key properties of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).