[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate

C32H34N2O6 — CID 19124976

About [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (PubChem CID 19124976) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
• PubChem CID: 19124976
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C32H34N2O6/c1-5-36-29-16-22(9-12-27(29)37-14-13-20(2)3)31-25-11-10-24(17-28(25)40-32(34)26(31)18-33)39-30(35)19-38-23-8-6-7-21(4)15-23/h6-12,15-17,20,31H,5,13-14,19,34H2,1-4H3
• InChIKey: QGQNZDXOABZKOK-UHFFFAOYSA-N
• XLogP: 6.02
• 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	6.02
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-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (CID 19124976) is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)ccc1OCCC(C)C.

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

The InChIKey is QGQNZDXOABZKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-5-36-29-16-22(9-12-27(29)37-14-13-20(2)3)31-25-11-10-24(17-28(25)40-32(34)26(31)18-33)39-30(35)19-38-23-8-6-7-21(4)15-23/h6-12,15-17,20,31H,5,13-14,19,34H2,1-4H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate has a molecular weight of 542.63 g/mol, XLogP of 6.02, 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-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 19124976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).