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

C27H19BrF3NO3 — CID 18855205

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

7-bromo-1-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855205) has the molecular formula C27H19BrF3NO3 and a molecular weight of 542.35 g/mol. Its IUPAC name is 7-bromo-1-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855205
• Molecular Formula: C27H19BrF3NO3
• Molecular Weight: 542.35 g/mol
• Exact Mass: 541.05
• IUPAC Name: 7-bromo-1-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H19BrF3NO3/c1-14(2)15-6-8-16(9-7-15)23-22-24(33)20-13-18(28)10-11-21(20)35-25(22)26(34)32(23)19-5-3-4-17(12-19)27(29,30)31/h3-14,23H,1-2H3
• InChIKey: JQVCSEXSMZELLO-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 50.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.35
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 7-bromo-1-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855205) is 7-bromo-1-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is JQVCSEXSMZELLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF3NO3/c1-14(2)15-6-8-16(9-7-15)23-22-24(33)20-13-18(28)10-11-21(20)35-25(22)26(34)32(23)19-5-3-4-17(12-19)27(29,30)31/h3-14,23H,1-2H3.

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

7-bromo-1-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 542.35 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).