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

C28H33BrN2O5 — CID 4705388

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

7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705388) has the molecular formula C28H33BrN2O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705388
• Molecular Formula: C28H33BrN2O5
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.16
• IUPAC Name: 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC
• InChI: InChI=1S/C28H33BrN2O5/c1-5-8-15-35-22-11-9-18(16-23(22)34-4)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/h9-12,16-17,25H,5-8,13-15H2,1-4H3
• InChIKey: VHAVYWLVEKXDSL-UHFFFAOYSA-N
• XLogP: 5.63
• 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	557.49
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705388) is 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC.

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

The InChIKey is VHAVYWLVEKXDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O5/c1-5-8-15-35-22-11-9-18(16-23(22)34-4)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/h9-12,16-17,25H,5-8,13-15H2,1-4H3.

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

7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 557.49 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).