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

C32H34N2O6 — CID 19124316

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

[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate (PubChem CID 19124316) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
• PubChem CID: 19124316
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
• SMILES: CCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)cc4)ccc32)cc1OC
• InChI: InChI=1S/C32H34N2O6/c1-4-5-6-7-16-37-27-15-10-22(17-29(27)36-3)31-25-14-13-24(18-28(25)40-32(34)26(31)19-33)39-30(35)20-38-23-11-8-21(2)9-12-23/h8-15,17-18,31H,4-7,16,20,34H2,1-3H3
• InChIKey: GLJZPAPTKXQQMC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	6.17
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-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate (CID 19124316) is [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate is CCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)cc4)ccc32)cc1OC.

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

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

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

[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate has a molecular weight of 542.63 g/mol, XLogP of 6.17, 12 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-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 19124316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).