[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate

C28H25ClN2O6 — CID 19123939

About [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate (PubChem CID 19123939) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
• PubChem CID: 19123939
• Molecular Formula: C28H25ClN2O6
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.14
• IUPAC Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
• SMILES: CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4Cl)ccc32)cc1OCC
• InChI: InChI=1S/C28H25ClN2O6/c1-3-33-23-12-9-17(13-25(23)34-4-2)27-19-11-10-18(14-24(19)37-28(31)20(27)15-30)36-26(32)16-35-22-8-6-5-7-21(22)29/h5-14,27H,3-4,16,31H2,1-2H3
• InChIKey: HXPPVXIOHWDUKF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	5.34
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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate (CID 19123939) is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate.

What is the SMILES notation for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate?

The canonical SMILES for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4Cl)ccc32)cc1OCC.

What is the InChIKey of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate?

The InChIKey is HXPPVXIOHWDUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-3-33-23-12-9-17(13-25(23)34-4-2)27-19-11-10-18(14-24(19)37-28(31)20(27)15-30)36-26(32)16-35-22-8-6-5-7-21(22)29/h5-14,27H,3-4,16,31H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate?

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate has a molecular weight of 520.97 g/mol, XLogP of 5.34, 9 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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 19123939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).