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

C29H28N2O5 — CID 19124780

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate (PubChem CID 19124780) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
• PubChem CID: 19124780
• Molecular Formula: C29H28N2O5
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.20
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)ccc1OCC(C)C
• InChI: InChI=1S/C29H28N2O5/c1-17(2)16-34-24-12-9-20(13-26(24)33-4)27-22-11-10-21(14-25(22)36-28(31)23(27)15-30)35-29(32)19-7-5-18(3)6-8-19/h5-14,17,27H,16,31H2,1-4H3
• InChIKey: XSBVYIUFFRBCFH-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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] 4-methylbenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate (CID 19124780) is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)ccc1OCC(C)C.

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

The InChIKey is XSBVYIUFFRBCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-17(2)16-34-24-12-9-20(13-26(24)33-4)27-22-11-10-21(14-25(22)36-28(31)23(27)15-30)35-29(32)19-7-5-18(3)6-8-19/h5-14,17,27H,16,31H2,1-4H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate has a molecular weight of 484.55 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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] 4-methylbenzoate is sourced from PubChem (CID 19124780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).