methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C25H15BrFNO5 — CID 18855895

About methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 18855895) has the molecular formula C25H15BrFNO5 and a molecular weight of 508.30 g/mol. Its IUPAC name is methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• PubChem CID: 18855895
• Molecular Formula: C25H15BrFNO5
• Molecular Weight: 508.30 g/mol
• Exact Mass: 507.01
• IUPAC Name: methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C25H15BrFNO5/c1-32-25(31)14-7-5-13(6-8-14)21-20-22(29)18-12-16(27)9-10-19(18)33-23(20)24(30)28(21)17-4-2-3-15(26)11-17/h2-12,21H,1H3
• InChIKey: ZYYWEQJRGMCOMV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.30
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 18855895) is methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(Br)c2)cc1.

What is the InChIKey of methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The InChIKey is ZYYWEQJRGMCOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrFNO5/c1-32-25(31)14-7-5-13(6-8-14)21-20-22(29)18-12-16(27)9-10-19(18)33-23(20)24(30)28(21)17-4-2-3-15(26)11-17/h2-12,21H,1H3.

What are the key properties of methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 508.30 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 18855895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).