2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H17FN2O5 — CID 18855364

About 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855364) has the molecular formula C25H17FN2O5 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855364
• Molecular Formula: C25H17FN2O5
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.11
• IUPAC Name: 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)cc1C
• InChI: InChI=1S/C25H17FN2O5/c1-13-6-8-17(10-14(13)2)27-22(15-4-3-5-18(11-15)28(31)32)21-23(29)19-12-16(26)7-9-20(19)33-24(21)25(27)30/h3-12,22H,1-2H3
• InChIKey: GSHOSTGOGNASOQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 93.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855364) is 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)cc1C.

What is the InChIKey of 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is GSHOSTGOGNASOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O5/c1-13-6-8-17(10-14(13)2)27-22(15-4-3-5-18(11-15)28(31)32)21-23(29)19-12-16(26)7-9-20(19)33-24(21)25(27)30/h3-12,22H,1-2H3.

What are the key properties of 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 444.42 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).