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

C33H32BrNO7 — CID 18855293

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

butyl 4-[7-bromo-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18855293) has the molecular formula C33H32BrNO7 and a molecular weight of 634.52 g/mol. Its IUPAC name is butyl 4-[7-bromo-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[7-bromo-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18855293
• Molecular Formula: C33H32BrNO7
• Molecular Weight: 634.52 g/mol
• Exact Mass: 633.14
• IUPAC Name: butyl 4-[7-bromo-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(OCC(C)C)c(OC)c2)cc1
• InChI: InChI=1S/C33H32BrNO7/c1-5-6-15-40-33(38)20-7-11-23(12-8-20)35-29(21-9-13-26(27(16-21)39-4)41-18-19(2)3)28-30(36)24-17-22(34)10-14-25(24)42-31(28)32(35)37/h7-14,16-17,19,29H,5-6,15,18H2,1-4H3
• InChIKey: SFHZUSTXENCWLL-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 95.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The IUPAC name of butyl 4-[7-bromo-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18855293) is butyl 4-[7-bromo-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

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

The canonical SMILES for butyl 4-[7-bromo-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(OCC(C)C)c(OC)c2)cc1.

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

The InChIKey is SFHZUSTXENCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrNO7/c1-5-6-15-40-33(38)20-7-11-23(12-8-20)35-29(21-9-13-26(27(16-21)39-4)41-18-19(2)3)28-30(36)24-17-22(34)10-14-25(24)42-31(28)32(35)37/h7-14,16-17,19,29H,5-6,15,18H2,1-4H3.

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

butyl 4-[7-bromo-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 634.52 g/mol, XLogP of 7.31, 10 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-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18855293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).