2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C26H17FN2O3 — CID 142491734

About 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491734) has the molecular formula C26H17FN2O3 and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 142491734
• Molecular Formula: C26H17FN2O3
• Molecular Weight: 424.43 g/mol
• Exact Mass: 424.12
• IUPAC Name: 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: Cc1ccccc1-c1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(F)cc32)cc1
• InChI: InChI=1S/C26H17FN2O3/c1-14-4-2-3-5-18(14)15-6-8-16(9-7-15)22-20(13-28)25(29)32-24-19-12-17(27)10-11-21(19)31-26(30)23(22)24/h2-12,22H,29H2,1H3
• InChIKey: LXJVPXBRFCWZBU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.43
LogP ≤ 5	5.13
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-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491734) is 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is Cc1ccccc1-c1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(F)cc32)cc1.

What is the InChIKey of 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is LXJVPXBRFCWZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2O3/c1-14-4-2-3-5-18(14)15-6-8-16(9-7-15)22-20(13-28)25(29)32-24-19-12-17(27)10-11-21(19)31-26(30)23(22)24/h2-12,22H,29H2,1H3.

What are the key properties of 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 424.43 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).