propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate

C21H24O5 — CID 17160818

IUPACpropan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)COc2ccccc2C(C)C)cc1
InChIInChI=1S/C21H24O5/c1-14(2)18-7-5-6-8-19(18)24-13-20(22)26-17-11-9-16(10-12-17)21(23)25-15(3)4/h5-12,14-15H,13H2,1-4H3
InChIKeyRMCGVZVBBRLGHO-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.36
Rot. Bonds7

About propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate

propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate (PubChem CID 17160818) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
PubChem CID17160818
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namepropan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)COc2ccccc2C(C)C)cc1
InChIInChI=1S/C21H24O5/c1-14(2)18-7-5-6-8-19(18)24-13-20(22)26-17-11-9-16(10-12-17)21(23)25-15(3)4/h5-12,14-15H,13H2,1-4H3
InChIKeyRMCGVZVBBRLGHO-UHFFFAOYSA-N
XLogP4.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17143079
(3,4-dimethylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179416
propan-2-yl 4-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17160841
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19180243
(2-chlorophenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179422
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19218392
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
propan-2-yl 4-(4-chlorobutanoyloxy)benzoate
CID 69126293
propan-2-yl 2-[2-[(1R)-1-aminoethyl]phenoxy]acetate
CID 78936379
propan-2-yl 4-(5-chloropentanoyloxy)benzoate
CID 69126414

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The IUPAC name of propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate (CID 17160818) is propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate is CC(C)OC(=O)c1ccc(OC(=O)COc2ccccc2C(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The InChIKey is RMCGVZVBBRLGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-14(2)18-7-5-6-8-19(18)24-13-20(22)26-17-11-9-16(10-12-17)21(23)25-15(3)4/h5-12,14-15H,13H2,1-4H3.
What are the key properties of propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate?
propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate has a molecular weight of 356.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17160818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).