2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H18BrNO6 — CID 18810538

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

2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810538) has the molecular formula C26H18BrNO6 and a molecular weight of 520.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810538
• Molecular Formula: C26H18BrNO6
• Molecular Weight: 520.34 g/mol
• Exact Mass: 519.03
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C26H18BrNO6/c1-31-17-4-2-3-15(10-17)23-22-24(29)18-11-16(27)6-8-19(18)34-25(22)26(30)28(23)12-14-5-7-20-21(9-14)33-13-32-20/h2-11,23H,12-13H2,1H3
• InChIKey: LJZOIUMLLSZJGS-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.34
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810538) is 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1.

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

The InChIKey is LJZOIUMLLSZJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO6/c1-31-17-4-2-3-15(10-17)23-22-24(29)18-11-16(27)6-8-19(18)34-25(22)26(30)28(23)12-14-5-7-20-21(9-14)33-13-32-20/h2-11,23H,12-13H2,1H3.

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

2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 520.34 g/mol, XLogP of 5.04, 4 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)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).