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

C32H28N2O4 — CID 19125547

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

[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (PubChem CID 19125547) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

• Compound Name: [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
• PubChem CID: 19125547
• Molecular Formula: C32H28N2O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.20
• IUPAC Name: [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
• SMILES: CCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)c1
• InChI: InChI=1S/C32H28N2O4/c1-2-3-16-36-24-12-7-11-23(17-24)31-27-15-14-25(19-29(27)38-32(34)28(31)20-33)37-30(35)18-22-10-6-9-21-8-4-5-13-26(21)22/h4-15,17,19,31H,2-3,16,18,34H2,1H3
• InChIKey: UQTAPGODURGNQN-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?

The IUPAC name of [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (CID 19125547) is [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

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

The canonical SMILES for [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is CCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)c1.

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

The InChIKey is UQTAPGODURGNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-2-3-16-36-24-12-7-11-23(17-24)31-27-15-14-25(19-29(27)38-32(34)28(31)20-33)37-30(35)18-22-10-6-9-21-8-4-5-13-26(21)22/h4-15,17,19,31H,2-3,16,18,34H2,1H3.

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

[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate has a molecular weight of 504.59 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 19125547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).