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

C31H32N2O6 — CID 19123297

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

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (PubChem CID 19123297) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
• PubChem CID: 19123297
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)cc1OC
• InChI: InChI=1S/C31H32N2O6/c1-4-5-6-14-36-26-13-10-21(16-28(26)35-3)30-24-12-11-23(17-27(24)39-31(33)25(30)18-32)38-29(34)19-37-22-9-7-8-20(2)15-22/h7-13,15-17,30H,4-6,14,19,33H2,1-3H3
• InChIKey: VWOWYSKKPQHYPC-UHFFFAOYSA-N
• XLogP: 5.78
• 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	5.78
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-(3-methylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (CID 19123297) is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)cc1OC.

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

The InChIKey is VWOWYSKKPQHYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-4-5-6-14-36-26-13-10-21(16-28(26)35-3)30-24-12-11-23(17-27(24)39-31(33)25(30)18-32)38-29(34)19-37-22-9-7-8-20(2)15-22/h7-13,15-17,30H,4-6,14,19,33H2,1-3H3.

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

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate has a molecular weight of 528.61 g/mol, XLogP of 5.78, 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-(3-methylphenoxy)acetate is sourced from PubChem (CID 19123297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).