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

C33H30N2O7 — CID 19129209

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

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (PubChem CID 19129209) has the molecular formula C33H30N2O7 and a molecular weight of 566.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
• PubChem CID: 19129209
• Molecular Formula: C33H30N2O7
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.21
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C33H30N2O7/c1-4-38-29-16-21(9-12-27(29)39-14-13-19(2)3)30-23-11-10-22(17-28(23)41-31(35)25(30)18-34)40-32(36)24-15-20-7-5-6-8-26(20)42-33(24)37/h5-12,15-17,19,30H,4,13-14,35H2,1-3H3
• InChIKey: ABDJUHZLGWVGBM-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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-oxochromene-3-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (CID 19129209) is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)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-oxochromene-3-carboxylate?

The InChIKey is ABDJUHZLGWVGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O7/c1-4-38-29-16-21(9-12-27(29)39-14-13-19(2)3)30-23-11-10-22(17-28(23)41-31(35)25(30)18-34)40-32(36)24-15-20-7-5-6-8-26(20)42-33(24)37/h5-12,15-17,19,30H,4,13-14,35H2,1-3H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate has a molecular weight of 566.61 g/mol, XLogP of 6.05, 9 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-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 19129209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).