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

C31H32N2O5 — CID 19125633

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

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 19125633) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
• PubChem CID: 19125633
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)c(C)c4)ccc32)cc1
• InChI: InChI=1S/C31H32N2O5/c1-4-5-6-15-35-23-11-8-22(9-12-23)30-26-14-13-25(17-28(26)38-31(33)27(30)18-32)37-29(34)19-36-24-10-7-20(2)21(3)16-24/h7-14,16-17,30H,4-6,15,19,33H2,1-3H3
• InChIKey: OKYGJQHKZXVSPU-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.08
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-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (CID 19125633) is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)c(C)c4)ccc32)cc1.

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

The InChIKey is OKYGJQHKZXVSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-4-5-6-15-35-23-11-8-22(9-12-23)30-26-14-13-25(17-28(26)38-31(33)27(30)18-32)37-29(34)19-36-24-10-7-20(2)21(3)16-24/h7-14,16-17,30H,4-6,15,19,33H2,1-3H3.

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

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 512.61 g/mol, XLogP of 6.08, 10 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-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 19125633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).