7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H25BrF3NO5 — CID 18855133

About 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855133) has the molecular formula C30H25BrF3NO5 and a molecular weight of 616.43 g/mol. Its IUPAC name is 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855133
• Molecular Formula: C30H25BrF3NO5
• Molecular Weight: 616.43 g/mol
• Exact Mass: 615.09
• IUPAC Name: 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OCC
• InChI: InChI=1S/C30H25BrF3NO5/c1-3-5-13-39-23-11-9-17(14-24(23)38-4-2)26-25-27(36)21-16-19(31)10-12-22(21)40-28(25)29(37)35(26)20-8-6-7-18(15-20)30(32,33)34/h6-12,14-16,26H,3-5,13H2,1-2H3
• InChIKey: HTZLCHOIEPDEKM-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.43
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855133) is 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OCC.

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

The InChIKey is HTZLCHOIEPDEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrF3NO5/c1-3-5-13-39-23-11-9-17(14-24(23)38-4-2)26-25-27(36)21-16-19(31)10-12-22(21)40-28(25)29(37)35(26)20-8-6-7-18(15-20)30(32,33)34/h6-12,14-16,26H,3-5,13H2,1-2H3.

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

7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 616.43 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).