[4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate

C11H11BrO4 — CID 174448994

IUPAC[4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1C(Br)C=O
InChIInChI=1S/C11H11BrO4/c1-7(14)16-8-3-4-9(10(12)6-13)11(5-8)15-2/h3-6,10H,1-2H3
InChIKeyIAGOVHYLWXPOOK-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.26
Rot. Bonds4

About [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate

[4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate (PubChem CID 174448994) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate
PubChem CID174448994
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name[4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1C(Br)C=O
InChIInChI=1S/C11H11BrO4/c1-7(14)16-8-3-4-9(10(12)6-13)11(5-8)15-2/h3-6,10H,1-2H3
InChIKeyIAGOVHYLWXPOOK-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(3,4-dimethoxyphenyl) acetate
CID 593001
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
[2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate
CID 101145905
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
2-(2,4-dimethoxyphenyl)propanedial
CID 98587471
[4-[3-(2,4-diethoxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] acetate
CID 139828284
[3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate
CID 67666529
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate?
The IUPAC name of [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate (CID 174448994) is [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate.
What is the SMILES notation for [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate?
The canonical SMILES for [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate is COc1cc(OC(C)=O)ccc1C(Br)C=O.
What is the InChIKey of [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate?
The InChIKey is IAGOVHYLWXPOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-7(14)16-8-3-4-9(10(12)6-13)11(5-8)15-2/h3-6,10H,1-2H3.
What are the key properties of [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate?
[4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate has a molecular weight of 287.11 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate is sourced from PubChem (CID 174448994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).