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

C32H32FNO5 — CID 18857157

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

1-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18857157) has the molecular formula C32H32FNO5 and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18857157
• Molecular Formula: C32H32FNO5
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc1OCC
• InChI: InChI=1S/C32H32FNO5/c1-5-7-8-15-38-25-14-9-21(18-27(25)37-6-2)29-28-30(35)24-16-19(3)20(4)17-26(24)39-31(28)32(36)34(29)23-12-10-22(33)11-13-23/h9-14,16-18,29H,5-8,15H2,1-4H3
• InChIKey: LFMVBGDGGRBIOV-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	7.27
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-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18857157) is 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc1OCC.

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

The InChIKey is LFMVBGDGGRBIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FNO5/c1-5-7-8-15-38-25-14-9-21(18-27(25)37-6-2)29-28-30(35)24-16-19(3)20(4)17-26(24)39-31(28)32(36)34(29)23-12-10-22(33)11-13-23/h9-14,16-18,29H,5-8,15H2,1-4H3.

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

1-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 529.61 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18857157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).