2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H24FNO6 — CID 3611907

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3611907) has the molecular formula C29H24FNO6 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 3611907
• Molecular Formula: C29H24FNO6
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C29H24FNO6/c1-2-3-12-34-20-8-5-18(6-9-20)26-25-27(32)21-14-19(30)7-11-22(21)37-28(25)29(33)31(26)15-17-4-10-23-24(13-17)36-16-35-23/h4-11,13-14,26H,2-3,12,15-16H2,1H3
• InChIKey: UTGPVBOJJUGLCD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.59
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 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3611907) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is UTGPVBOJJUGLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO6/c1-2-3-12-34-20-8-5-18(6-9-20)26-25-27(32)21-14-19(30)7-11-22(21)37-28(25)29(33)31(26)15-17-4-10-23-24(13-17)36-16-35-23/h4-11,13-14,26H,2-3,12,15-16H2,1H3.

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 501.51 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3611907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).