(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate

C32H24N2O4 — CID 19128493

About (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate

(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 19128493) has the molecular formula C32H24N2O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19128493
• Molecular Formula: C32H24N2O4
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.17
• IUPAC Name: (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• SMILES: Cc1cc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3cccc4ccccc34)c(C)c2cc1C
• InChI: InChI=1S/C32H24N2O4/c1-17-13-25-19(3)30(37-27(25)14-18(17)2)32(35)36-21-11-12-24-28(15-21)38-31(34)26(16-33)29(24)23-10-6-8-20-7-4-5-9-22(20)23/h4-15,29H,34H2,1-3H3
• InChIKey: DSRDXWJLAWSUTK-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate (CID 19128493) is (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The canonical SMILES for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate is Cc1cc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3cccc4ccccc34)c(C)c2cc1C.

What is the InChIKey of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The InChIKey is DSRDXWJLAWSUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O4/c1-17-13-25-19(3)30(37-27(25)14-18(17)2)32(35)36-21-11-12-24-28(15-21)38-31(34)26(16-33)29(24)23-10-6-8-20-7-4-5-9-22(20)23/h4-15,29H,34H2,1-3H3.

What are the key properties of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 6.95, 3 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-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).