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

C31H32N2O6 — CID 19124835

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 19124835) 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-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
• PubChem CID: 19124835
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)c(C)c4)ccc32)ccc1OCC(C)C
• InChI: InChI=1S/C31H32N2O6/c1-18(2)16-37-26-11-7-21(13-28(26)35-5)30-24-10-9-23(14-27(24)39-31(33)25(30)15-32)38-29(34)17-36-22-8-6-19(3)20(4)12-22/h6-14,18,30H,16-17,33H2,1-5H3
• InChIKey: ZTWYIIIAXLRVLG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.55
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-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (CID 19124835) is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)c(C)c4)ccc32)ccc1OCC(C)C.

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

The InChIKey is ZTWYIIIAXLRVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-18(2)16-37-26-11-7-21(13-28(26)35-5)30-24-10-9-23(14-27(24)39-31(33)25(30)15-32)38-29(34)17-36-22-8-6-19(3)20(4)12-22/h6-14,18,30H,16-17,33H2,1-5H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 528.61 g/mol, XLogP of 5.55, 9 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-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 19124835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).