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

C30H30N2O6 — CID 19124800

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (PubChem CID 19124800) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
• PubChem CID: 19124800
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)ccc1OCC(C)C
• InChI: InChI=1S/C30H30N2O6/c1-18(2)16-35-25-12-9-20(13-27(25)34-4)29-22-11-10-21(14-26(22)38-30(32)23(29)15-31)37-28(33)17-36-24-8-6-5-7-19(24)3/h5-14,18,29H,16-17,32H2,1-4H3
• InChIKey: CSAQEFLSIGMSIV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.24
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-(2-methylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (CID 19124800) is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)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-(2-methylphenoxy)acetate?

The InChIKey is CSAQEFLSIGMSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-18(2)16-35-25-12-9-20(13-27(25)34-4)29-22-11-10-21(14-26(22)38-30(32)23(29)15-31)37-28(33)17-36-24-8-6-5-7-19(24)3/h5-14,18,29H,16-17,32H2,1-4H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate has a molecular weight of 514.58 g/mol, XLogP of 5.24, 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-(2-methylphenoxy)acetate is sourced from PubChem (CID 19124800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).