[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate

C35H40N2O6 — CID 19125006

About [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate (PubChem CID 19125006) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
• PubChem CID: 19125006
• Molecular Formula: C35H40N2O6
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.29
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(C(C)C)cc4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C35H40N2O6/c1-7-39-32-18-25(10-15-30(32)40-17-16-21(2)3)33-28-14-13-27(19-31(28)43-34(37)29(33)20-36)42-35(38)23(6)41-26-11-8-24(9-12-26)22(4)5/h8-15,18-19,21-23,33H,7,16-17,37H2,1-6H3
• InChIKey: BKNPEEWJBHZKCK-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	7.22
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-(4-propan-2-ylphenoxy)propanoate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate (CID 19125006) is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(C(C)C)cc4)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-(4-propan-2-ylphenoxy)propanoate?

The InChIKey is BKNPEEWJBHZKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O6/c1-7-39-32-18-25(10-15-30(32)40-17-16-21(2)3)33-28-14-13-27(19-31(28)43-34(37)29(33)20-36)42-35(38)23(6)41-26-11-8-24(9-12-26)22(4)5/h8-15,18-19,21-23,33H,7,16-17,37H2,1-6H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate has a molecular weight of 584.71 g/mol, XLogP of 7.22, 12 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-(4-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 19125006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).