[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate

C31H28N2O5 — CID 19129261

About [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 19129261) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129261
• Molecular Formula: C31H28N2O5
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.20
• IUPAC Name: [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• SMILES: CCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)c(C)cc5c4C)ccc32)c1
• InChI: InChI=1S/C31H28N2O5/c1-5-11-35-21-8-6-7-20(14-21)28-23-10-9-22(15-27(23)38-30(33)25(28)16-32)36-31(34)29-19(4)24-12-17(2)18(3)13-26(24)37-29/h6-10,12-15,28H,5,11,33H2,1-4H3
• InChIKey: PTAFXJLFPDPRSO-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.58
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-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate (CID 19129261) is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate is CCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)c(C)cc5c4C)ccc32)c1.

What is the InChIKey of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The InChIKey is PTAFXJLFPDPRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-5-11-35-21-8-6-7-20(14-21)28-23-10-9-22(15-27(23)38-30(33)25(28)16-32)36-31(34)29-19(4)24-12-17(2)18(3)13-26(24)37-29/h6-10,12-15,28H,5,11,33H2,1-4H3.

What are the key properties of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 6.58, 6 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-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).