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

C25H24O4 — CID 43910968

IUPAC(4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccccc1OCC(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24O4/c1-25(2,3)21-11-7-8-12-22(21)28-17-23(26)29-20-15-13-19(14-16-20)24(27)18-9-5-4-6-10-18/h4-16H,17H2,1-3H3
InChIKeyVTHJKODRHJXSFS-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.20
Rot. Bonds6

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

(4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate (PubChem CID 43910968) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate
PubChem CID43910968
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name(4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccccc1OCC(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24O4/c1-25(2,3)21-11-7-8-12-22(21)28-17-23(26)29-20-15-13-19(14-16-20)24(27)18-9-5-4-6-10-18/h4-16H,17H2,1-3H3
InChIKeyVTHJKODRHJXSFS-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.20
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-acetylphenyl) 2-(2-tert-butylphenoxy)acetate
CID 19179920
methyl 4-[2-(4-benzoylphenoxy)acetyl]oxybenzoate
CID 8001541
(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 23828217
acetyl 2-(2-tert-butylphenoxy)acetate
CID 87336572
(4-benzoylphenyl) 2-pyridin-4-yloxyacetate
CID 23732050
2-(2-tert-butylphenoxy)acetamide
CID 17051379
(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate
CID 8751820
naphthalen-2-yl 2-(4-benzoylphenoxy)acetate
CID 7926828
lithium 2-(2-tert-butylphenoxy)acetate
CID 19205698
(4-acetylphenyl) 2-(2-phenylphenoxy)acetate
CID 7741121
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(4-benzoylphenyl) 2-aminoacetate
CID 174837870

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate?
The IUPAC name of (4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate (CID 43910968) is (4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate.
What is the SMILES notation for (4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate?
The canonical SMILES for (4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate is CC(C)(C)c1ccccc1OCC(=O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate?
The InChIKey is VTHJKODRHJXSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-25(2,3)21-11-7-8-12-22(21)28-17-23(26)29-20-15-13-19(14-16-20)24(27)18-9-5-4-6-10-18/h4-16H,17H2,1-3H3.
What are the key properties of (4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate?
(4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate has a molecular weight of 388.46 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate is sourced from PubChem (CID 43910968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).