chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate

C12H11ClO7 — CID 144553181

IUPACchloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate
SMILESCCOC(=O)Oc1ccccc1C(=O)OC(=O)OCCl
InChIInChI=1S/C12H11ClO7/c1-2-17-11(15)19-9-6-4-3-5-8(9)10(14)20-12(16)18-7-13/h3-6H,2,7H2,1H3
InChIKeySHUYJWJYAISVPS-UHFFFAOYSA-N
MW302.67 g/mol
LogP2.71
Rot. Bonds4

About chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate

chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate (PubChem CID 144553181) has the molecular formula C12H11ClO7 and a molecular weight of 302.67 g/mol. Its IUPAC name is chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate.

Molecular Properties

Compound Namechloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate
PubChem CID144553181
Molecular FormulaC12H11ClO7
Molecular Weight302.67 g/mol
Exact Mass302.02
IUPAC Namechloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate
SMILESCCOC(=O)Oc1ccccc1C(=O)OC(=O)OCCl
InChIInChI=1S/C12H11ClO7/c1-2-17-11(15)19-9-6-4-3-5-8(9)10(14)20-12(16)18-7-13/h3-6H,2,7H2,1H3
InChIKeySHUYJWJYAISVPS-UHFFFAOYSA-N
XLogP2.71
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxycarbonylphenoxy)carbonyloxy-hydroxy-oxophosphanium
CID 67639129
[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
CID 89252836
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
2-(2-ethoxycarbonyloxyphenyl)acetic acid
CID 122517223
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
CID 18428931
ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate
CID 142219479
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
[2-(cyanomethyl)phenyl] ethyl carbonate
CID 165430803

Frequently Asked Questions

What is the IUPAC name of chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate?
The IUPAC name of chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate (CID 144553181) is chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate.
What is the SMILES notation for chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate?
The canonical SMILES for chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate is CCOC(=O)Oc1ccccc1C(=O)OC(=O)OCCl.
What is the InChIKey of chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate?
The InChIKey is SHUYJWJYAISVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO7/c1-2-17-11(15)19-9-6-4-3-5-8(9)10(14)20-12(16)18-7-13/h3-6H,2,7H2,1H3.
What are the key properties of chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate?
chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate has a molecular weight of 302.67 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate is sourced from PubChem (CID 144553181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).