2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H26BrNO5 — CID 18810657

About 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810657) has the molecular formula C29H26BrNO5 and a molecular weight of 548.43 g/mol. Its IUPAC name is 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810657
• Molecular Formula: C29H26BrNO5
• Molecular Weight: 548.43 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)cc1OCC
• InChI: InChI=1S/C29H26BrNO5/c1-3-14-35-23-12-10-19(15-24(23)34-4-2)26-25-27(32)21-16-20(30)11-13-22(21)36-28(25)29(33)31(26)17-18-8-6-5-7-9-18/h5-13,15-16,26H,3-4,14,17H2,1-2H3
• InChIKey: PMGGAMGMEFOOIH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810657) is 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)cc1OCC.

What is the InChIKey of 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is PMGGAMGMEFOOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrNO5/c1-3-14-35-23-12-10-19(15-24(23)34-4-2)26-25-27(32)21-16-20(30)11-13-22(21)36-28(25)29(33)31(26)17-18-8-6-5-7-9-18/h5-13,15-16,26H,3-4,14,17H2,1-2H3.

What are the key properties of 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 548.43 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).