[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate

C19H20O6 — CID 177377379

IUPAC[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate
SMILESCc1ccc(C(C)C)cc1OC(=O)COC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C19H20O6/c1-11(2)13-5-4-12(3)17(8-13)25-18(22)10-24-19(23)14-6-15(20)9-16(21)7-14/h4-9,11,20-21H,10H2,1-3H3
InChIKeyFOGMOMOIVJOMPM-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.29
Rot. Bonds5

About [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate

[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate (PubChem CID 177377379) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate
PubChem CID177377379
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate
SMILESCc1ccc(C(C)C)cc1OC(=O)COC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C19H20O6/c1-11(2)13-5-4-12(3)17(8-13)25-18(22)10-24-19(23)14-6-15(20)9-16(21)7-14/h4-9,11,20-21H,10H2,1-3H3
InChIKeyFOGMOMOIVJOMPM-UHFFFAOYSA-N
XLogP3.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 163265203
ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7128264
[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 153408361
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
3,3-dimethyl-1-(2-methyl-5-propan-2-ylphenoxy)butan-2-one
CID 60623601
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7926958
(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate
CID 141338319
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
CID 68873086

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate?
The IUPAC name of [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate (CID 177377379) is [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate.
What is the SMILES notation for [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate?
The canonical SMILES for [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate is Cc1ccc(C(C)C)cc1OC(=O)COC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate?
The InChIKey is FOGMOMOIVJOMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-11(2)13-5-4-12(3)17(8-13)25-18(22)10-24-19(23)14-6-15(20)9-16(21)7-14/h4-9,11,20-21H,10H2,1-3H3.
What are the key properties of [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate?
[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate has a molecular weight of 344.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate is sourced from PubChem (CID 177377379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).