[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate

C25H24BrNO7 — CID 98406737

About [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate

[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate (PubChem CID 98406737) has the molecular formula C25H24BrNO7 and a molecular weight of 530.37 g/mol. Its IUPAC name is [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate
• PubChem CID: 98406737
• Molecular Formula: C25H24BrNO7
• Molecular Weight: 530.37 g/mol
• Exact Mass: 529.07
• IUPAC Name: [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate
• SMILES: COc1cc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cc(Br)c1O
• InChI: InChI=1S/C25H24BrNO7/c1-14-8-18(15(2)27(14)11-17-12-32-21-6-4-5-7-22(21)34-17)20(28)13-33-25(30)16-9-19(26)24(29)23(10-16)31-3/h4-10,17,29H,11-13H2,1-3H3/t17-/m1/s1
• InChIKey: XZOIIVNCPLRLQY-QGZVFWFLSA-N
• XLogP: 4.46
• TPSA: 96.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate?

The IUPAC name of [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate (CID 98406737) is [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate.

What is the SMILES notation for [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate?

The canonical SMILES for [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate is COc1cc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cc(Br)c1O.

What is the InChIKey of [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate?

The InChIKey is XZOIIVNCPLRLQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24BrNO7/c1-14-8-18(15(2)27(14)11-17-12-32-21-6-4-5-7-22(21)34-17)20(28)13-33-25(30)16-9-19(26)24(29)23(10-16)31-3/h4-10,17,29H,11-13H2,1-3H3/t17-/m1/s1.

What are the key properties of [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate?

[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate has a molecular weight of 530.37 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromo-4-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 98406737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).