1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

C15H17BrO5 — CID 59272425

IUPAC1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCCCBr)c(OC)c2occc12
InChIInChI=1S/C15H17BrO5/c1-9(17)11-12(18-2)10-5-8-21-13(10)15(19-3)14(11)20-7-4-6-16/h5,8H,4,6-7H2,1-3H3
InChIKeyBRYJEVSBRPODMB-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.82
Rot. Bonds7

About 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (PubChem CID 59272425) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
PubChem CID59272425
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Name1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCCCBr)c(OC)c2occc12
InChIInChI=1S/C15H17BrO5/c1-9(17)11-12(18-2)10-5-8-21-13(10)15(19-3)14(11)20-7-4-6-16/h5,8H,4,6-7H2,1-3H3
InChIKeyBRYJEVSBRPODMB-UHFFFAOYSA-N
XLogP3.82
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (CID 59272425) is 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is COc1c(C(C)=O)c(OCCCBr)c(OC)c2occc12.
What is the InChIKey of 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The InChIKey is BRYJEVSBRPODMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-9(17)11-12(18-2)10-5-8-21-13(10)15(19-3)14(11)20-7-4-6-16/h5,8H,4,6-7H2,1-3H3.
What are the key properties of 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone has a molecular weight of 357.20 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 59272425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).