7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H29BrN2O5 — CID 4705375

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

7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705375) has the molecular formula C26H29BrN2O5 and a molecular weight of 529.43 g/mol. Its IUPAC name is 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705375
• Molecular Formula: C26H29BrN2O5
• Molecular Weight: 529.43 g/mol
• Exact Mass: 528.13
• IUPAC Name: 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC
• InChI: InChI=1S/C26H29BrN2O5/c1-5-28(6-2)12-13-29-23(16-8-10-20(33-7-3)21(14-16)32-4)22-24(30)18-15-17(27)9-11-19(18)34-25(22)26(29)31/h8-11,14-15,23H,5-7,12-13H2,1-4H3
• InChIKey: WPSTYWZFYVHLDG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705375) is 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC.

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

The InChIKey is WPSTYWZFYVHLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O5/c1-5-28(6-2)12-13-29-23(16-8-10-20(33-7-3)21(14-16)32-4)22-24(30)18-15-17(27)9-11-19(18)34-25(22)26(29)31/h8-11,14-15,23H,5-7,12-13H2,1-4H3.

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

7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 529.43 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).