propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate

C20H22O5 — CID 17162390

IUPACpropan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate
SMILESCCc1ccc(OCC(=O)Oc2cccc(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C20H22O5/c1-4-15-8-10-17(11-9-15)23-13-19(21)25-18-7-5-6-16(12-18)20(22)24-14(2)3/h5-12,14H,4,13H2,1-3H3
InChIKeyBKPFTXRRFHBBCG-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.80
Rot. Bonds7

About propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate

propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate (PubChem CID 17162390) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate
PubChem CID17162390
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namepropan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate
SMILESCCc1ccc(OCC(=O)Oc2cccc(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C20H22O5/c1-4-15-8-10-17(11-9-15)23-13-19(21)25-18-7-5-6-16(12-18)20(22)24-14(2)3/h5-12,14H,4,13H2,1-3H3
InChIKeyBKPFTXRRFHBBCG-UHFFFAOYSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.80
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

(4-ethylphenyl) 2-(3-acetylphenoxy)acetate
CID 78769344
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986
propan-2-yl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17162363
(3-formylphenyl) 2-(4-ethylphenoxy)acetate
CID 39199857
methyl 3-[2-(4-propanoylphenoxy)acetyl]oxybenzoate
CID 7751823
2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17171143
propan-2-yl 3-propoxybenzoate
CID 60979538
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethylphenoxy)acetate
CID 55316789
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
CID 86975480
(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
CID 17162377
5,6,7,8-tetrahydronaphthalen-2-yl 2-(4-ethylphenoxy)acetate
CID 110493680

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate?
The IUPAC name of propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate (CID 17162390) is propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate is CCc1ccc(OCC(=O)Oc2cccc(C(=O)OC(C)C)c2)cc1.
What is the InChIKey of propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate?
The InChIKey is BKPFTXRRFHBBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-4-15-8-10-17(11-9-15)23-13-19(21)25-18-7-5-6-16(12-18)20(22)24-14(2)3/h5-12,14H,4,13H2,1-3H3.
What are the key properties of propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate?
propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate has a molecular weight of 342.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17162390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).