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

C33H30N2O5 — CID 19124668

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

[2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (PubChem CID 19124668) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
• PubChem CID: 19124668
• Molecular Formula: C33H30N2O5
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.22
• IUPAC Name: [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
• SMILES: CCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)cc1OCC
• InChI: InChI=1S/C33H30N2O5/c1-3-16-38-28-15-12-23(17-30(28)37-4-2)32-26-14-13-24(19-29(26)40-33(35)27(32)20-34)39-31(36)18-22-10-7-9-21-8-5-6-11-25(21)22/h5-15,17,19,32H,3-4,16,18,35H2,1-2H3
• InChIKey: ZXKCJZLAPIMFMS-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	6.39
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-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?

The IUPAC name of [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (CID 19124668) is [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is CCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)cc1OCC.

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

The InChIKey is ZXKCJZLAPIMFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-3-16-38-28-15-12-23(17-30(28)37-4-2)32-26-14-13-24(19-29(26)40-33(35)27(32)20-34)39-31(36)18-22-10-7-9-21-8-5-6-11-25(21)22/h5-15,17,19,32H,3-4,16,18,35H2,1-2H3.

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

[2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate has a molecular weight of 534.61 g/mol, XLogP of 6.39, 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-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 19124668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).