methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate

C20H22O5 — CID 7751819

IUPACmethyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C20H22O5/c1-13(2)17-9-8-14(3)10-18(17)24-12-19(21)25-16-7-5-6-15(11-16)20(22)23-4/h5-11,13H,12H2,1-4H3
InChIKeyIZGVIUNQDKWSQP-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.89
Rot. Bonds6

About methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate

methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate (PubChem CID 7751819) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
PubChem CID7751819
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namemethyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C20H22O5/c1-13(2)17-9-8-14(3)10-18(17)24-12-19(21)25-16-7-5-6-15(11-16)20(22)23-4/h5-11,13H,12H2,1-4H3
InChIKeyIZGVIUNQDKWSQP-UHFFFAOYSA-N
XLogP3.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.89
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

3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854693
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
methyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 4787643
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 19205825
methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 8840234
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196475
ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 17066452
[2-(3-chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 23935110
2-(3-methoxyphenyl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 35001950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The IUPAC name of methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate (CID 7751819) is methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate is COC(=O)c1cccc(OC(=O)COc2cc(C)ccc2C(C)C)c1.
What is the InChIKey of methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The InChIKey is IZGVIUNQDKWSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-13(2)17-9-8-14(3)10-18(17)24-12-19(21)25-16-7-5-6-15(11-16)20(22)23-4/h5-11,13H,12H2,1-4H3.
What are the key properties of methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate?
methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate has a molecular weight of 342.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 7751819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).