[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate

C12H11ClO5 — CID 24975107

IUPAC[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(=O)CCl)c1
InChIInChI=1S/C12H11ClO5/c1-7(14)17-9-3-4-12(18-8(2)15)10(5-9)11(16)6-13/h3-5H,6H2,1-2H3
InChIKeyBJLSNUOLNXQOLG-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.96
Rot. Bonds4

About [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate

[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate (PubChem CID 24975107) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
PubChem CID24975107
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(=O)CCl)c1
InChIInChI=1S/C12H11ClO5/c1-7(14)17-9-3-4-12(18-8(2)15)10(5-9)11(16)6-13/h3-5H,6H2,1-2H3
InChIKeyBJLSNUOLNXQOLG-UHFFFAOYSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
[5-chloro-2-(2-chloroacetyl)phenyl] acetate
CID 87995855
3-(2,5-diacetyloxyphenyl)but-2-enoic acid
CID 135121474
(3-carbonochloridoyl-4-ethoxyphenyl) acetate
CID 139652500
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(4-formylphenyl) 2,5-diacetyloxybenzoate
CID 11624300
6-fluorohexyl 2,5-diacetyloxybenzoate
CID 23455031
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
methyl 2-(2,5-diacetyloxybenzoyl)benzoate
CID 67632321
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
(3,4-dimethoxyphenyl) acetate
CID 593001
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate?
The IUPAC name of [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate (CID 24975107) is [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate.
What is the SMILES notation for [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate?
The canonical SMILES for [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate is CC(=O)Oc1ccc(OC(C)=O)c(C(=O)CCl)c1.
What is the InChIKey of [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate?
The InChIKey is BJLSNUOLNXQOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-7(14)17-9-3-4-12(18-8(2)15)10(5-9)11(16)6-13/h3-5H,6H2,1-2H3.
What are the key properties of [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate?
[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate has a molecular weight of 270.67 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate is sourced from PubChem (CID 24975107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).