butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C30H26BrNO5 — CID 18856457

About butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18856457) has the molecular formula C30H26BrNO5 and a molecular weight of 560.44 g/mol. Its IUPAC name is butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18856457
• Molecular Formula: C30H26BrNO5
• Molecular Weight: 560.44 g/mol
• Exact Mass: 559.10
• IUPAC Name: butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C30H26BrNO5/c1-4-5-14-36-30(35)20-8-12-22(13-9-20)32-26(19-6-10-21(31)11-7-19)25-27(33)23-15-17(2)18(3)16-24(23)37-28(25)29(32)34/h6-13,15-16,26H,4-5,14H2,1-3H3
• InChIKey: HXYDZQMNKMXJAR-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	6.88
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-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The IUPAC name of butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18856457) is butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

What is the SMILES notation for butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The canonical SMILES for butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(Br)cc2)cc1.

What is the InChIKey of butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The InChIKey is HXYDZQMNKMXJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrNO5/c1-4-5-14-36-30(35)20-8-12-22(13-9-20)32-26(19-6-10-21(31)11-7-19)25-27(33)23-15-17(2)18(3)16-24(23)37-28(25)29(32)34/h6-13,15-16,26H,4-5,14H2,1-3H3.

What are the key properties of butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 560.44 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18856457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).