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

C29H24N2O5 — CID 19128022

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

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 19128022) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19128022
• Molecular Formula: C29H24N2O5
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.17
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate
• SMILES: COc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)cc(C)c5c4C)ccc32)c1
• InChI: InChI=1S/C29H24N2O5/c1-15-10-16(2)25-17(3)27(35-24(25)11-15)29(32)34-20-8-9-21-23(13-20)36-28(31)22(14-30)26(21)18-6-5-7-19(12-18)33-4/h5-13,26H,31H2,1-4H3
• InChIKey: GRNWJKNGCOZDTP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.80
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-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate (CID 19128022) is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate is COc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)cc(C)c5c4C)ccc32)c1.

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

The InChIKey is GRNWJKNGCOZDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-15-10-16(2)25-17(3)27(35-24(25)11-15)29(32)34-20-8-9-21-23(13-20)36-28(31)22(14-30)26(21)18-6-5-7-19(12-18)33-4/h5-13,26H,31H2,1-4H3.

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

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 5.80, 4 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-(3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).