[2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate

C28H28O5 — CID 175385825

IUPAC[2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OC(OC(=O)c2ccc(C(C)C)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H28O5/c1-18(2)20-10-14-23(15-11-20)26(30)32-28(25(29)22-8-6-5-7-9-22)33-27(31)24-16-12-21(13-17-24)19(3)4/h5-19,28H,1-4H3
InChIKeyHBHYYZRMWOVWEP-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.16
Rot. Bonds8

About [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate

[2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate (PubChem CID 175385825) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate
PubChem CID175385825
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name[2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OC(OC(=O)c2ccc(C(C)C)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H28O5/c1-18(2)20-10-14-23(15-11-20)26(30)32-28(25(29)22-8-6-5-7-9-22)33-27(31)24-16-12-21(13-17-24)19(3)4/h5-19,28H,1-4H3
InChIKeyHBHYYZRMWOVWEP-UHFFFAOYSA-N
XLogP6.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
1-phenyl-2-(4-propan-2-ylphenoxy)propan-1-one
CID 43411936
1-phenylethyl benzoate
CID 174857426
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate
CID 16577929

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate (CID 175385825) is [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OC(OC(=O)c2ccc(C(C)C)cc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate?
The InChIKey is HBHYYZRMWOVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5/c1-18(2)20-10-14-23(15-11-20)26(30)32-28(25(29)22-8-6-5-7-9-22)33-27(31)24-16-12-21(13-17-24)19(3)4/h5-19,28H,1-4H3.
What are the key properties of [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate?
[2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate has a molecular weight of 444.53 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 175385825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).