[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate

C32H30O5 — CID 22925936

IUPAC[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(c2ccc(C)cc2)c2ccc(OC(C)=O)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30O5/c1-21-5-9-25(10-6-21)31(27-13-17-29(18-14-27)35-23(3)33)37-32(26-11-7-22(2)8-12-26)28-15-19-30(20-16-28)36-24(4)34/h5-20,31-32H,1-4H3
InChIKeyZDCVUEUPHVGSHC-UHFFFAOYSA-N
MW494.59 g/mol
LogP7.05
Rot. Bonds8

About [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate

[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate (PubChem CID 22925936) has the molecular formula C32H30O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate
PubChem CID22925936
Molecular FormulaC32H30O5
Molecular Weight494.59 g/mol
Exact Mass494.21
IUPAC Name[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(c2ccc(C)cc2)c2ccc(OC(C)=O)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30O5/c1-21-5-9-25(10-6-21)31(27-13-17-29(18-14-27)35-23(3)33)37-32(26-11-7-22(2)8-12-26)28-15-19-30(20-16-28)36-24(4)34/h5-20,31-32H,1-4H3
InChIKeyZDCVUEUPHVGSHC-UHFFFAOYSA-N
XLogP7.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) acetate;zinc
CID 159589232
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
4-[[(4-hydroxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenol
CID 22925884
(4-methylphenyl) hydrogen carbonate
CID 19016637
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate
CID 141276897
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate?
The IUPAC name of [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate (CID 22925936) is [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate?
The canonical SMILES for [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(OC(c2ccc(C)cc2)c2ccc(OC(C)=O)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate?
The InChIKey is ZDCVUEUPHVGSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O5/c1-21-5-9-25(10-6-21)31(27-13-17-29(18-14-27)35-23(3)33)37-32(26-11-7-22(2)8-12-26)28-15-19-30(20-16-28)36-24(4)34/h5-20,31-32H,1-4H3.
What are the key properties of [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate?
[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate has a molecular weight of 494.59 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate is sourced from PubChem (CID 22925936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).