benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate

C17H15ClO5 — CID 59893909

IUPACbenzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate
SMILESCOOCc1cc(C(=O)Cl)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H15ClO5/c1-21-23-11-13-7-14(16(18)19)9-15(8-13)17(20)22-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyWERICTHESMXDGE-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.50
Rot. Bonds7

About benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate

benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate (PubChem CID 59893909) has the molecular formula C17H15ClO5 and a molecular weight of 334.76 g/mol. Its IUPAC name is benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate.

Molecular Properties

Compound Namebenzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate
PubChem CID59893909
Molecular FormulaC17H15ClO5
Molecular Weight334.76 g/mol
Exact Mass334.06
IUPAC Namebenzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate
SMILESCOOCc1cc(C(=O)Cl)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H15ClO5/c1-21-23-11-13-7-14(16(18)19)9-15(8-13)17(20)22-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyWERICTHESMXDGE-UHFFFAOYSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate?
The IUPAC name of benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate (CID 59893909) is benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate.
What is the SMILES notation for benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate?
The canonical SMILES for benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate is COOCc1cc(C(=O)Cl)cc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate?
The InChIKey is WERICTHESMXDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5/c1-21-23-11-13-7-14(16(18)19)9-15(8-13)17(20)22-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate?
benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate has a molecular weight of 334.76 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate is sourced from PubChem (CID 59893909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).