2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C21H10F6N2O3 — CID 171662596

About 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 171662596) has the molecular formula C21H10F6N2O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 171662596
• Molecular Formula: C21H10F6N2O3
• Molecular Weight: 452.31 g/mol
• Exact Mass: 452.06
• IUPAC Name: 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H10F6N2O3/c22-20(23,24)10-5-9(6-11(7-10)21(25,26)27)15-13(8-28)18(29)32-17-12-3-1-2-4-14(12)31-19(30)16(15)17/h1-7,15H,29H2
• InChIKey: PVBYBISZBQUPOJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.31
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 171662596) is 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is PVBYBISZBQUPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F6N2O3/c22-20(23,24)10-5-9(6-11(7-10)21(25,26)27)15-13(8-28)18(29)32-17-12-3-1-2-4-14(12)31-19(30)16(15)17/h1-7,15H,29H2.

What are the key properties of 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 452.31 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 171662596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).