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

C28H19BrF3NO5 — CID 18855241

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

7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855241) has the molecular formula C28H19BrF3NO5 and a molecular weight of 586.36 g/mol. Its IUPAC name is 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855241
• Molecular Formula: C28H19BrF3NO5
• Molecular Weight: 586.36 g/mol
• Exact Mass: 585.04
• IUPAC Name: 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC
• InChI: InChI=1S/C28H19BrF3NO5/c1-3-11-37-21-9-7-15(12-22(21)36-2)24-23-25(34)19-14-17(29)8-10-20(19)38-26(23)27(35)33(24)18-6-4-5-16(13-18)28(30,31)32/h3-10,12-14,24H,1,11H2,2H3
• InChIKey: VQAZVRAUFBBUMN-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.36
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855241) is 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC.

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

The InChIKey is VQAZVRAUFBBUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrF3NO5/c1-3-11-37-21-9-7-15(12-22(21)36-2)24-23-25(34)19-14-17(29)8-10-20(19)38-26(23)27(35)33(24)18-6-4-5-16(13-18)28(30,31)32/h3-10,12-14,24H,1,11H2,2H3.

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

7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 586.36 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).