2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate

C21H21ClO7 — CID 3047348

IUPAC2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClO7/c1-14(23)28-18-7-5-4-6-17(18)19(24)26-12-13-27-20(25)21(2,3)29-16-10-8-15(22)9-11-16/h4-11H,12-13H2,1-3H3
InChIKeyDPSAIOUKFXLRSO-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.82
Rot. Bonds8

About 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate

2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate (PubChem CID 3047348) has the molecular formula C21H21ClO7 and a molecular weight of 420.85 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate
PubChem CID3047348
Molecular FormulaC21H21ClO7
Molecular Weight420.85 g/mol
Exact Mass420.10
IUPAC Name2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClO7/c1-14(23)28-18-7-5-4-6-17(18)19(24)26-12-13-27-20(25)21(2,3)29-16-10-8-15(22)9-11-16/h4-11H,12-13H2,1-3H3
InChIKeyDPSAIOUKFXLRSO-UHFFFAOYSA-N
XLogP3.82
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate?
The IUPAC name of 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate (CID 3047348) is 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate?
The canonical SMILES for 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate?
The InChIKey is DPSAIOUKFXLRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO7/c1-14(23)28-18-7-5-4-6-17(18)19(24)26-12-13-27-20(25)21(2,3)29-16-10-8-15(22)9-11-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate?
2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate has a molecular weight of 420.85 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate is sourced from PubChem (CID 3047348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).