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

C29H22N2O7 — CID 19128609

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

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (PubChem CID 19128609) has the molecular formula C29H22N2O7 and a molecular weight of 510.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
• PubChem CID: 19128609
• Molecular Formula: C29H22N2O7
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.14
• IUPAC Name: [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
• SMILES: CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)cc1OC
• InChI: InChI=1S/C29H22N2O7/c1-3-35-23-11-8-17(13-25(23)34-2)26-19-10-9-18(14-24(19)37-27(31)21(26)15-30)36-28(32)20-12-16-6-4-5-7-22(16)38-29(20)33/h4-14,26H,3,31H2,1-2H3
• InChIKey: CWDAWZSIMWNNIM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	4.64
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-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (CID 19128609) is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?

The InChIKey is CWDAWZSIMWNNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O7/c1-3-35-23-11-8-17(13-25(23)34-2)26-19-10-9-18(14-24(19)37-27(31)21(26)15-30)36-28(32)20-12-16-6-4-5-7-22(16)38-29(20)33/h4-14,26H,3,31H2,1-2H3.

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

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate has a molecular weight of 510.50 g/mol, XLogP of 4.64, 6 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-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 19128609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).