[3-(chloromethyl)-1-benzofuran-6-yl] acetate

C11H9ClO3 — CID 59577463

IUPAC[3-(chloromethyl)-1-benzofuran-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(CCl)coc2c1
InChIInChI=1S/C11H9ClO3/c1-7(13)15-9-2-3-10-8(5-12)6-14-11(10)4-9/h2-4,6H,5H2,1H3
InChIKeyPVPUAUFTEBGGAJ-UHFFFAOYSA-N
MW224.64 g/mol
LogP3.10
Rot. Bonds2

About [3-(chloromethyl)-1-benzofuran-6-yl] acetate

[3-(chloromethyl)-1-benzofuran-6-yl] acetate (PubChem CID 59577463) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is [3-(chloromethyl)-1-benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[3-(chloromethyl)-1-benzofuran-6-yl] acetate
PubChem CID59577463
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name[3-(chloromethyl)-1-benzofuran-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(CCl)coc2c1
InChIInChI=1S/C11H9ClO3/c1-7(13)15-9-2-3-10-8(5-12)6-14-11(10)4-9/h2-4,6H,5H2,1H3
InChIKeyPVPUAUFTEBGGAJ-UHFFFAOYSA-N
XLogP3.10
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
(4-oxochromen-7-yl) acetate
CID 20979816
(4-ethyl-2-oxochromen-7-yl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7925896
[7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate
CID 10591084
(3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7927183
[3-(4-acetyloxy-1-benzofuran-6-yl)-1-benzofuran-6-yl] acetate
CID 129168976
2-oxopropyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55327046
(4-oxochromen-6-yl) acetate
CID 119082318
(3-ethyl-1,2-benzoxazol-6-yl) acetate
CID 15563065
2-(6-methoxy-1-benzofuran-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 134054992
[4-(4-fluorobenzoyl)phenyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2713459
(2-formyl-1-oxobenzo[f]chromen-9-yl) acetate
CID 13051038

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)-1-benzofuran-6-yl] acetate?
The IUPAC name of [3-(chloromethyl)-1-benzofuran-6-yl] acetate (CID 59577463) is [3-(chloromethyl)-1-benzofuran-6-yl] acetate.
What is the SMILES notation for [3-(chloromethyl)-1-benzofuran-6-yl] acetate?
The canonical SMILES for [3-(chloromethyl)-1-benzofuran-6-yl] acetate is CC(=O)Oc1ccc2c(CCl)coc2c1.
What is the InChIKey of [3-(chloromethyl)-1-benzofuran-6-yl] acetate?
The InChIKey is PVPUAUFTEBGGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-7(13)15-9-2-3-10-8(5-12)6-14-11(10)4-9/h2-4,6H,5H2,1H3.
What are the key properties of [3-(chloromethyl)-1-benzofuran-6-yl] acetate?
[3-(chloromethyl)-1-benzofuran-6-yl] acetate has a molecular weight of 224.64 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)-1-benzofuran-6-yl] acetate is sourced from PubChem (CID 59577463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).