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

C26H18BrNO5 — CID 1299135

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

(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 1299135) has the molecular formula C26H18BrNO5 and a molecular weight of 504.34 g/mol. Its IUPAC name is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 1299135
• Molecular Formula: C26H18BrNO5
• Molecular Weight: 504.34 g/mol
• Exact Mass: 503.04
• IUPAC Name: (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(Cc1ccc2c(c1)OCO2)C3=O
• InChI: InChI=1S/C26H18BrNO5/c1-14-2-8-19-18(10-14)24(29)22-23(16-4-6-17(27)7-5-16)28(26(30)25(22)33-19)12-15-3-9-20-21(11-15)32-13-31-20/h2-11,23H,12-13H2,1H3/t23-/m1/s1
• InChIKey: IOAKHSAZMXLASI-HSZRJFAPSA-N
• XLogP: 5.34
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.34
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 1299135) is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(Cc1ccc2c(c1)OCO2)C3=O.

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

The InChIKey is IOAKHSAZMXLASI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H18BrNO5/c1-14-2-8-19-18(10-14)24(29)22-23(16-4-6-17(27)7-5-16)28(26(30)25(22)33-19)12-15-3-9-20-21(11-15)32-13-31-20/h2-11,23H,12-13H2,1H3/t23-/m1/s1.

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

(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 504.34 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 1299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).