[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate

C34H30N2O5 — CID 19123974

About [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate (PubChem CID 19123974) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate
• PubChem CID: 19123974
• Molecular Formula: C34H30N2O5
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.22
• IUPAC Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate
• SMILES: CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(c4ccccc4)c4ccccc4)ccc32)cc1OCC
• InChI: InChI=1S/C34H30N2O5/c1-3-38-28-18-15-24(19-30(28)39-4-2)32-26-17-16-25(20-29(26)41-33(36)27(32)21-35)40-34(37)31(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-20,31-32H,3-4,36H2,1-2H3
• InChIKey: QWIDDPDQUSJHRP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	6.44
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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate?

The IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate (CID 19123974) is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate.

What is the SMILES notation for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate?

The canonical SMILES for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(c4ccccc4)c4ccccc4)ccc32)cc1OCC.

What is the InChIKey of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate?

The InChIKey is QWIDDPDQUSJHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-3-38-28-18-15-24(19-30(28)39-4-2)32-26-17-16-25(20-29(26)41-33(36)27(32)21-35)40-34(37)31(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-20,31-32H,3-4,36H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate?

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate has a molecular weight of 546.62 g/mol, XLogP of 6.44, 9 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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate is sourced from PubChem (CID 19123974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).