1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H23ClFNO5 — CID 18855713

About 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855713) has the molecular formula C28H23ClFNO5 and a molecular weight of 507.95 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855713
• Molecular Formula: C28H23ClFNO5
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.12
• IUPAC Name: 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1
• InChI: InChI=1S/C28H23ClFNO5/c1-3-4-13-35-19-9-5-16(6-10-19)25-24-26(32)20-14-17(30)7-11-22(20)36-27(24)28(33)31(25)18-8-12-23(34-2)21(29)15-18/h5-12,14-15,25H,3-4,13H2,1-2H3
• InChIKey: RFXRAXKRJLQTAY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855713) is 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1.

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

The InChIKey is RFXRAXKRJLQTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFNO5/c1-3-4-13-35-19-9-5-16(6-10-19)25-24-26(32)20-14-17(30)7-11-22(20)36-27(24)28(33)31(25)18-8-12-23(34-2)21(29)15-18/h5-12,14-15,25H,3-4,13H2,1-2H3.

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

1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 507.95 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).