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

C29H26FNO6 — CID 18855791

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

1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855791) has the molecular formula C29H26FNO6 and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855791
• Molecular Formula: C29H26FNO6
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.17
• IUPAC Name: 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(OC)c2)cc1OC
• InChI: InChI=1S/C29H26FNO6/c1-4-5-13-36-23-11-9-17(14-24(23)35-3)26-25-27(32)21-15-18(30)10-12-22(21)37-28(25)29(33)31(26)19-7-6-8-20(16-19)34-2/h6-12,14-16,26H,4-5,13H2,1-3H3
• InChIKey: YOHASDLAUSNFBO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855791) is 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(OC)c2)cc1OC.

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

The InChIKey is YOHASDLAUSNFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO6/c1-4-5-13-36-23-11-9-17(14-24(23)35-3)26-25-27(32)21-15-18(30)10-12-22(21)37-28(25)29(33)31(26)19-7-6-8-20(16-19)34-2/h6-12,14-16,26H,4-5,13H2,1-3H3.

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

1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 503.53 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).