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

C32H30N2O6 — CID 19128684

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

[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate (PubChem CID 19128684) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19128684
• Molecular Formula: C32H30N2O6
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.21
• IUPAC Name: [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
• SMILES: CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)ccc5c4C)ccc32)cc1OC
• InChI: InChI=1S/C32H30N2O6/c1-5-6-13-37-25-12-8-20(15-28(25)36-4)29-23-11-9-21(16-27(23)40-31(34)24(29)17-33)38-32(35)30-19(3)22-10-7-18(2)14-26(22)39-30/h7-12,14-16,29H,5-6,13,34H2,1-4H3
• InChIKey: QSQZMBBBGVHQRG-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate (CID 19128684) is [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)ccc5c4C)ccc32)cc1OC.

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

The InChIKey is QSQZMBBBGVHQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-5-6-13-37-25-12-8-20(15-28(25)36-4)29-23-11-9-21(16-27(23)40-31(34)24(29)17-33)38-32(35)30-19(3)22-10-7-18(2)14-26(22)39-30/h7-12,14-16,29H,5-6,13,34H2,1-4H3.

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

[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).