1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone

C17H15BrO4 — CID 58442393

IUPAC1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone
SMILESCc1cc(Oc2ccc3c(c2)OCO3)cc(C)c1C(=O)CBr
InChIInChI=1S/C17H15BrO4/c1-10-5-13(6-11(2)17(10)14(19)8-18)22-12-3-4-15-16(7-12)21-9-20-15/h3-7H,8-9H2,1-2H3
InChIKeyAIFVMJJGWNBKAC-UHFFFAOYSA-N
MW363.21 g/mol
LogP4.40
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone

1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone (PubChem CID 58442393) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone
PubChem CID58442393
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone
SMILESCc1cc(Oc2ccc3c(c2)OCO3)cc(C)c1C(=O)CBr
InChIInChI=1S/C17H15BrO4/c1-10-5-13(6-11(2)17(10)14(19)8-18)22-12-3-4-15-16(7-12)21-9-20-15/h3-7H,8-9H2,1-2H3
InChIKeyAIFVMJJGWNBKAC-UHFFFAOYSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone (CID 58442393) is 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone is Cc1cc(Oc2ccc3c(c2)OCO3)cc(C)c1C(=O)CBr.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone?
The InChIKey is AIFVMJJGWNBKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-10-5-13(6-11(2)17(10)14(19)8-18)22-12-3-4-15-16(7-12)21-9-20-15/h3-7H,8-9H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone?
1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone has a molecular weight of 363.21 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone is sourced from PubChem (CID 58442393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).