[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate

C31H24N2O4 — CID 19125228

About [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate

[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (PubChem CID 19125228) has the molecular formula C31H24N2O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
• PubChem CID: 19125228
• Molecular Formula: C31H24N2O4
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.17
• IUPAC Name: [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
• SMILES: C=CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)c1
• InChI: InChI=1S/C31H24N2O4/c1-2-15-35-23-11-6-10-22(16-23)30-26-14-13-24(18-28(26)37-31(33)27(30)19-32)36-29(34)17-21-9-5-8-20-7-3-4-12-25(20)21/h2-14,16,18,30H,1,15,17,33H2
• InChIKey: NCRSSJMZJXOEQZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?

The IUPAC name of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (CID 19125228) is [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?

The canonical SMILES for [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is C=CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)c1.

What is the InChIKey of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?

The InChIKey is NCRSSJMZJXOEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O4/c1-2-15-35-23-11-6-10-22(16-23)30-26-14-13-24(18-28(26)37-31(33)27(30)19-32)36-29(34)17-21-9-5-8-20-7-3-4-12-25(20)21/h2-14,16,18,30H,1,15,17,33H2.

What are the key properties of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?

[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate has a molecular weight of 488.54 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 19125228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).