[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate

C32H30N2O5 — CID 19129491

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

[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate (PubChem CID 19129491) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129491
• Molecular Formula: C32H30N2O5
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.22
• IUPAC Name: [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
• SMILES: CCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3oc4ccc(C)cc4c3C)ccc21
• InChI: InChI=1S/C32H30N2O5/c1-4-5-8-15-36-26-10-7-6-9-22(26)29-23-13-12-21(17-28(23)39-31(34)25(29)18-33)37-32(35)30-20(3)24-16-19(2)11-14-27(24)38-30/h6-7,9-14,16-17,29H,4-5,8,15,34H2,1-3H3
• InChIKey: VOXYMMLEDQKABN-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate (CID 19129491) is [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate is CCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3oc4ccc(C)cc4c3C)ccc21.

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

The InChIKey is VOXYMMLEDQKABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-4-5-8-15-36-26-10-7-6-9-22(26)29-23-13-12-21(17-28(23)39-31(34)25(29)18-33)37-32(35)30-20(3)24-16-19(2)11-14-27(24)38-30/h6-7,9-14,16-17,29H,4-5,8,15,34H2,1-3H3.

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

[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 7.06, 8 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-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).