(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate

C12H11ClO5 — CID 118229923

IUPAC(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate
SMILESCC(=O)Oc1cc(C(=O)Cl)cc(C)c1OC(C)=O
InChIInChI=1S/C12H11ClO5/c1-6-4-9(12(13)16)5-10(17-7(2)14)11(6)18-8(3)15/h4-5H,1-3H3
InChIKeyGSIDAXFLYRFXJK-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.22
Rot. Bonds3

About (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate

(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate (PubChem CID 118229923) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate
PubChem CID118229923
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate
SMILESCC(=O)Oc1cc(C(=O)Cl)cc(C)c1OC(C)=O
InChIInChI=1S/C12H11ClO5/c1-6-4-9(12(13)16)5-10(17-7(2)14)11(6)18-8(3)15/h4-5H,1-3H3
InChIKeyGSIDAXFLYRFXJK-UHFFFAOYSA-N
XLogP2.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
[2,3-diacetyloxy-5-(methylcarbamoyl)phenyl] acetate
CID 23335105
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
CID 129450729
(2,4-diacetyloxy-3,5-dichlorophenyl) acetate
CID 100914001
(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate?
The IUPAC name of (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate (CID 118229923) is (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate.
What is the SMILES notation for (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate?
The canonical SMILES for (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate is CC(=O)Oc1cc(C(=O)Cl)cc(C)c1OC(C)=O.
What is the InChIKey of (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate?
The InChIKey is GSIDAXFLYRFXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-6-4-9(12(13)16)5-10(17-7(2)14)11(6)18-8(3)15/h4-5H,1-3H3.
What are the key properties of (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate?
(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate has a molecular weight of 270.67 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate is sourced from PubChem (CID 118229923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).