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

C25H27BrN2O5 — CID 4705380

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

7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705380) has the molecular formula C25H27BrN2O5 and a molecular weight of 515.40 g/mol. Its IUPAC name is 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705380
• Molecular Formula: C25H27BrN2O5
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.11
• IUPAC Name: 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)ccc1O
• InChI: InChI=1S/C25H27BrN2O5/c1-4-27(5-2)11-12-28-22(15-7-9-18(29)20(13-15)32-6-3)21-23(30)17-14-16(26)8-10-19(17)33-24(21)25(28)31/h7-10,13-14,22,29H,4-6,11-12H2,1-3H3
• InChIKey: IEEJJTDLMGKCKO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705380) is 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)ccc1O.

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

The InChIKey is IEEJJTDLMGKCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5/c1-4-27(5-2)11-12-28-22(15-7-9-18(29)20(13-15)32-6-3)21-23(30)17-14-16(26)8-10-19(17)33-24(21)25(28)31/h7-10,13-14,22,29H,4-6,11-12H2,1-3H3.

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

7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 515.40 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).