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

C33H36N2O6 — CID 19124983

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

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate (PubChem CID 19124983) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
• PubChem CID: 19124983
• Molecular Formula: C33H36N2O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(C)C)cc4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C33H36N2O6/c1-6-37-30-17-23(9-14-28(30)38-16-15-20(2)3)31-26-13-12-25(18-29(26)41-32(35)27(31)19-34)40-33(36)22-7-10-24(11-8-22)39-21(4)5/h7-14,17-18,20-21,31H,6,15-16,35H2,1-5H3
• InChIKey: GMURQHSXGXYBIW-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	6.73
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] 4-propan-2-yloxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate (CID 19124983) is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(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] 4-propan-2-yloxybenzoate?

The InChIKey is GMURQHSXGXYBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-6-37-30-17-23(9-14-28(30)38-16-15-20(2)3)31-26-13-12-25(18-29(26)41-32(35)27(31)19-34)40-33(36)22-7-10-24(11-8-22)39-21(4)5/h7-14,17-18,20-21,31H,6,15-16,35H2,1-5H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate has a molecular weight of 556.66 g/mol, XLogP of 6.73, 11 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] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 19124983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).