(4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C21H19BrO4 — CID 2461037

IUPAC(4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCCC(=O)c1cc(Br)ccc1OC(=O)Cc1coc2cc(C)c(C)cc12
InChIInChI=1S/C21H19BrO4/c1-4-18(23)17-10-15(22)5-6-19(17)26-21(24)9-14-11-25-20-8-13(3)12(2)7-16(14)20/h5-8,10-11H,4,9H2,1-3H3
InChIKeyRIXIXQIURQCFMH-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.55
Rot. Bonds5

About (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

(4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 2461037) has the molecular formula C21H19BrO4 and a molecular weight of 415.28 g/mol. Its IUPAC name is (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID2461037
Molecular FormulaC21H19BrO4
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name(4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCCC(=O)c1cc(Br)ccc1OC(=O)Cc1coc2cc(C)c(C)cc12
InChIInChI=1S/C21H19BrO4/c1-4-18(23)17-10-15(22)5-6-19(17)26-21(24)9-14-11-25-20-8-13(3)12(2)7-16(14)20/h5-8,10-11H,4,9H2,1-3H3
InChIKeyRIXIXQIURQCFMH-UHFFFAOYSA-N
XLogP5.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 2461037) is (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is CCC(=O)c1cc(Br)ccc1OC(=O)Cc1coc2cc(C)c(C)cc12.
What is the InChIKey of (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is RIXIXQIURQCFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO4/c1-4-18(23)17-10-15(22)5-6-19(17)26-21(24)9-14-11-25-20-8-13(3)12(2)7-16(14)20/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
(4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 415.28 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 2461037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).