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

C38H30N2O5 — CID 19123175

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

[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate (PubChem CID 19123175) has the molecular formula C38H30N2O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate
• PubChem CID: 19123175
• Molecular Formula: C38H30N2O5
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.22
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(c4ccccc4)c4ccccc4)ccc32)ccc1OCc1ccccc1
• InChI: InChI=1S/C38H30N2O5/c1-42-34-21-28(17-20-32(34)43-24-25-11-5-2-6-12-25)36-30-19-18-29(22-33(30)45-37(40)31(36)23-39)44-38(41)35(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22,35-36H,24,40H2,1H3
• InChIKey: ZQUGUCVOIUVPBM-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	7.23
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-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate (CID 19123175) is [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(c4ccccc4)c4ccccc4)ccc32)ccc1OCc1ccccc1.

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

The InChIKey is ZQUGUCVOIUVPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O5/c1-42-34-21-28(17-20-32(34)43-24-25-11-5-2-6-12-25)36-30-19-18-29(22-33(30)45-37(40)31(36)23-39)44-38(41)35(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22,35-36H,24,40H2,1H3.

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

[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate has a molecular weight of 594.67 g/mol, XLogP of 7.23, 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-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate is sourced from PubChem (CID 19123175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).