butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C28H21BrN2O7 — CID 18854358

About butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18854358) has the molecular formula C28H21BrN2O7 and a molecular weight of 577.39 g/mol. Its IUPAC name is butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18854358
• Molecular Formula: C28H21BrN2O7
• Molecular Weight: 577.39 g/mol
• Exact Mass: 576.05
• IUPAC Name: butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C28H21BrN2O7/c1-2-3-13-37-28(34)16-7-10-19(11-8-16)30-24(17-5-4-6-20(14-17)31(35)36)23-25(32)21-15-18(29)9-12-22(21)38-26(23)27(30)33/h4-12,14-15,24H,2-3,13H2,1H3
• InChIKey: KPMCQNYQNDGYHA-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 119.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.39
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18854358) is butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

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

The canonical SMILES for butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is KPMCQNYQNDGYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN2O7/c1-2-3-13-37-28(34)16-7-10-19(11-8-16)30-24(17-5-4-6-20(14-17)31(35)36)23-25(32)21-15-18(29)9-12-22(21)38-26(23)27(30)33/h4-12,14-15,24H,2-3,13H2,1H3.

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

butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 577.39 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18854358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).