(4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate

C20H22O4 — CID 19179920

IUPAC(4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate
SMILESCC(=O)c1ccc(OC(=O)COc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C20H22O4/c1-14(21)15-9-11-16(12-10-15)24-19(22)13-23-18-8-6-5-7-17(18)20(2,3)4/h5-12H,13H2,1-4H3
InChIKeyXCOWBBOXNQNQKX-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.17
Rot. Bonds5

About (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate

(4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate (PubChem CID 19179920) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate
PubChem CID19179920
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate
SMILESCC(=O)c1ccc(OC(=O)COc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C20H22O4/c1-14(21)15-9-11-16(12-10-15)24-19(22)13-23-18-8-6-5-7-17(18)20(2,3)4/h5-12H,13H2,1-4H3
InChIKeyXCOWBBOXNQNQKX-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate
CID 43910968
(4-acetylphenyl) 2-(2-phenylphenoxy)acetate
CID 7741121
acetyl 2-(2-tert-butylphenoxy)acetate
CID 87336572
2-(2-tert-butylphenoxy)acetamide
CID 17051379
lithium 2-(2-tert-butylphenoxy)acetate
CID 19205698
2-ethoxyethyl 2-(2-tert-butylphenoxy)acetate
CID 78832274
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
CID 19186991
methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate
CID 8961330
[4-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]phenyl] 2-(2-methylphenoxy)acetate
CID 2180640
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701080
(2-tert-butylphenyl) 2-(3-ethylphenoxy)acetate
CID 19179473

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate?
The IUPAC name of (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate (CID 19179920) is (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate.
What is the SMILES notation for (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate?
The canonical SMILES for (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate is CC(=O)c1ccc(OC(=O)COc2ccccc2C(C)(C)C)cc1.
What is the InChIKey of (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate?
The InChIKey is XCOWBBOXNQNQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-14(21)15-9-11-16(12-10-15)24-19(22)13-23-18-8-6-5-7-17(18)20(2,3)4/h5-12H,13H2,1-4H3.
What are the key properties of (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate?
(4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate has a molecular weight of 326.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-(2-tert-butylphenoxy)acetate is sourced from PubChem (CID 19179920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).