[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate

C32H34N2O6 — CID 19123317

About [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 19123317) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
• PubChem CID: 19123317
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4C)ccc32)cc1OC
• InChI: InChI=1S/C32H34N2O6/c1-5-6-7-15-37-27-14-11-22(16-29(27)36-4)31-24-13-12-23(17-28(24)40-32(34)25(31)18-33)39-30(35)19-38-26-10-8-9-20(2)21(26)3/h8-14,16-17,31H,5-7,15,19,34H2,1-4H3
• InChIKey: RQNGCVKGCOFYAB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	6.08
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-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate (CID 19123317) is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4C)ccc32)cc1OC.

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

The InChIKey is RQNGCVKGCOFYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-5-6-7-15-37-27-14-11-22(16-29(27)36-4)31-24-13-12-23(17-28(24)40-32(34)25(31)18-33)39-30(35)19-38-26-10-8-9-20(2)21(26)3/h8-14,16-17,31H,5-7,15,19,34H2,1-4H3.

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

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 542.63 g/mol, XLogP of 6.08, 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-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 19123317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).