[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate

C31H32N2O6 — CID 19124954

About [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate (PubChem CID 19124954) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
• PubChem CID: 19124954
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C31H32N2O6/c1-4-35-28-16-21(10-13-26(28)36-15-14-20(2)3)30-24-12-11-23(17-27(24)39-31(33)25(30)18-32)38-29(34)19-37-22-8-6-5-7-9-22/h5-13,16-17,20,30H,4,14-15,19,33H2,1-3H3
• InChIKey: XAZFOFUJSCHEAH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate (CID 19124954) is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)ccc1OCCC(C)C.

What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?

The InChIKey is XAZFOFUJSCHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-4-35-28-16-21(10-13-26(28)36-15-14-20(2)3)30-24-12-11-23(17-27(24)39-31(33)25(30)18-32)38-29(34)19-37-22-8-6-5-7-9-22/h5-13,16-17,20,30H,4,14-15,19,33H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate has a molecular weight of 528.61 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate is sourced from PubChem (CID 19124954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).