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

C31H37BrN2O6 — CID 4705234

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

7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705234) has the molecular formula C31H37BrN2O6 and a molecular weight of 613.55 g/mol. Its IUPAC name is 7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705234
• Molecular Formula: C31H37BrN2O6
• Molecular Weight: 613.55 g/mol
• Exact Mass: 612.18
• IUPAC Name: 7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C
• InChI: InChI=1S/C31H37BrN2O6/c1-4-38-26-18-21(6-8-25(26)39-15-10-20(2)3)28-27-29(35)23-19-22(32)7-9-24(23)40-30(27)31(36)34(28)12-5-11-33-13-16-37-17-14-33/h6-9,18-20,28H,4-5,10-17H2,1-3H3
• InChIKey: DVMGBKRKRPLAPH-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 81.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705234) is 7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C.

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

The InChIKey is DVMGBKRKRPLAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN2O6/c1-4-38-26-18-21(6-8-25(26)39-15-10-20(2)3)28-27-29(35)23-19-22(32)7-9-24(23)40-30(27)31(36)34(28)12-5-11-33-13-16-37-17-14-33/h6-9,18-20,28H,4-5,10-17H2,1-3H3.

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

7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 613.55 g/mol, XLogP of 5.65, 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-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).