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

C28H22BrNO5 — CID 18854304

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

butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate (PubChem CID 18854304) has the molecular formula C28H22BrNO5 and a molecular weight of 532.39 g/mol. Its IUPAC name is butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate.

Molecular Properties

• Compound Name: butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
• PubChem CID: 18854304
• Molecular Formula: C28H22BrNO5
• Molecular Weight: 532.39 g/mol
• Exact Mass: 531.07
• IUPAC Name: butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
• SMILES: CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccccc2)cc1
• InChI: InChI=1S/C28H22BrNO5/c1-2-3-15-34-28(33)18-9-12-20(13-10-18)30-24(17-7-5-4-6-8-17)23-25(31)21-16-19(29)11-14-22(21)35-26(23)27(30)32/h4-14,16,24H,2-3,15H2,1H3
• InChIKey: JAIUEHAHQQJTHS-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.39
LogP ≤ 5	6.26
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 butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate?

The IUPAC name of butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate (CID 18854304) is butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate.

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

The canonical SMILES for butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccccc2)cc1.

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

The InChIKey is JAIUEHAHQQJTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNO5/c1-2-3-15-34-28(33)18-9-12-20(13-10-18)30-24(17-7-5-4-6-8-17)23-25(31)21-16-19(29)11-14-22(21)35-26(23)27(30)32/h4-14,16,24H,2-3,15H2,1H3.

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

butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate has a molecular weight of 532.39 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate is sourced from PubChem (CID 18854304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).