[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C30H28N2O7 — CID 19129162

About [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 19129162) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 19129162
• Molecular Formula: C30H28N2O7
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.19
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4COc5ccccc5O4)ccc32)ccc1OCC(C)C
• InChI: InChI=1S/C30H28N2O7/c1-17(2)15-35-23-11-8-18(12-26(23)34-3)28-20-10-9-19(13-25(20)39-29(32)21(28)14-31)37-30(33)27-16-36-22-6-4-5-7-24(22)38-27/h4-13,17,27-28H,15-16,32H2,1-3H3
• InChIKey: OWDWSEXDEXLBDC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 122.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 19129162) is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4COc5ccccc5O4)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-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is OWDWSEXDEXLBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-17(2)15-35-23-11-8-18(12-26(23)34-3)28-20-10-9-19(13-25(20)39-29(32)21(28)14-31)37-30(33)27-16-36-22-6-4-5-7-24(22)38-27/h4-13,17,27-28H,15-16,32H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 19129162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).