1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H26FNO4 — CID 18856977

About 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18856977) has the molecular formula C29H26FNO4 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18856977
• Molecular Formula: C29H26FNO4
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.18
• IUPAC Name: 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(F)cc2)c1
• InChI: InChI=1S/C29H26FNO4/c1-4-5-13-34-22-8-6-7-19(16-22)26-25-27(32)23-14-17(2)18(3)15-24(23)35-28(25)29(33)31(26)21-11-9-20(30)10-12-21/h6-12,14-16,26H,4-5,13H2,1-3H3
• InChIKey: BNUWAVHMBSVBLW-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18856977) is 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(F)cc2)c1.

What is the InChIKey of 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is BNUWAVHMBSVBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO4/c1-4-5-13-34-22-8-6-7-19(16-22)26-25-27(32)23-14-17(2)18(3)15-24(23)35-28(25)29(33)31(26)21-11-9-20(30)10-12-21/h6-12,14-16,26H,4-5,13H2,1-3H3.

What are the key properties of 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 471.53 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18856977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).