7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H35BrN2O6 — CID 4709384

About 7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4709384) has the molecular formula C30H35BrN2O6 and a molecular weight of 599.52 g/mol. Its IUPAC name is 7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4709384
• Molecular Formula: C30H35BrN2O6
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.17
• IUPAC Name: 7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OCC
• InChI: InChI=1S/C30H35BrN2O6/c1-3-5-6-15-38-24-9-7-20(18-25(24)37-4-2)27-26-28(34)22-19-21(31)8-10-23(22)39-29(26)30(35)33(27)12-11-32-13-16-36-17-14-32/h7-10,18-19,27H,3-6,11-17H2,1-2H3
• InChIKey: SRZKVKSQRCBUHJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 81.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4709384) is 7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OCC.

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

The InChIKey is SRZKVKSQRCBUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O6/c1-3-5-6-15-38-24-9-7-20(18-25(24)37-4-2)27-26-28(34)22-19-21(31)8-10-23(22)39-29(26)30(35)33(27)12-11-32-13-16-36-17-14-32/h7-10,18-19,27H,3-6,11-17H2,1-2H3.

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

7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 599.52 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4709384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).