[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate

C24H22O4 — CID 22959507

IUPAC[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
SMILESCC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H22O4/c1-17(25)27-21-13-9-19(10-14-21)24(2,3)20-11-15-22(16-12-20)28-23(26)18-7-5-4-6-8-18/h4-16H,1-3H3
InChIKeyXCUISEWILUPMTI-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.16
Rot. Bonds5

About [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate

[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate (PubChem CID 22959507) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
PubChem CID22959507
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
SMILESCC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H22O4/c1-17(25)27-21-13-9-19(10-14-21)24(2,3)20-11-15-22(16-12-20)28-23(26)18-7-5-4-6-8-18/h4-16H,1-3H3
InChIKeyXCUISEWILUPMTI-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.16
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-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
CID 159781668
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate
CID 118177602
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
phenyl 4-tert-butylbenzoate
CID 733785
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate?
The IUPAC name of [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate (CID 22959507) is [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate is CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate?
The InChIKey is XCUISEWILUPMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-17(25)27-21-13-9-19(10-14-21)24(2,3)20-11-15-22(16-12-20)28-23(26)18-7-5-4-6-8-18/h4-16H,1-3H3.
What are the key properties of [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate?
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate has a molecular weight of 374.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate is sourced from PubChem (CID 22959507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).