7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H26BrNO6 — CID 4706498

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

7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706498) has the molecular formula C26H26BrNO6 and a molecular weight of 528.40 g/mol. Its IUPAC name is 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4706498
• Molecular Formula: C26H26BrNO6
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.09
• IUPAC Name: 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCOC)cc1OCC
• InChI: InChI=1S/C26H26BrNO6/c1-4-12-33-20-9-7-16(14-21(20)32-5-2)23-22-24(29)18-15-17(27)8-10-19(18)34-25(22)26(30)28(23)11-6-13-31-3/h4,7-10,14-15,23H,1,5-6,11-13H2,2-3H3
• InChIKey: CDUUYWCTOAKWCY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706498) is 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCOC)cc1OCC.

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

The InChIKey is CDUUYWCTOAKWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO6/c1-4-12-33-20-9-7-16(14-21(20)32-5-2)23-22-24(29)18-15-17(27)8-10-19(18)34-25(22)26(30)28(23)11-6-13-31-3/h4,7-10,14-15,23H,1,5-6,11-13H2,2-3H3.

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

7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 528.40 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).