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

C28H31BrN2O5 — CID 4705405

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

7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705405) has the molecular formula C28H31BrN2O5 and a molecular weight of 555.47 g/mol. Its IUPAC name is 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705405
• Molecular Formula: C28H31BrN2O5
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.14
• IUPAC Name: 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OCC
• InChI: InChI=1S/C28H31BrN2O5/c1-5-15-35-22-11-9-18(16-23(22)34-8-4)25-24-26(32)20-17-19(29)10-12-21(20)36-27(24)28(33)31(25)14-13-30(6-2)7-3/h5,9-12,16-17,25H,1,6-8,13-15H2,2-4H3
• InChIKey: SLAWMYUAODLXQU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705405) is 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-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-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OCC.

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

The InChIKey is SLAWMYUAODLXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O5/c1-5-15-35-22-11-9-18(16-23(22)34-8-4)25-24-26(32)20-17-19(29)10-12-21(20)36-27(24)28(33)31(25)14-13-30(6-2)7-3/h5,9-12,16-17,25H,1,6-8,13-15H2,2-4H3.

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

7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 555.47 g/mol, XLogP of 5.41, 11 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-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).