[4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate

C29H24O4 — CID 25111012

IUPAC[4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H24O4/c1-20(30)32-28-15-13-24(14-16-28)29(33-21(2)31)27-18-25(22-9-5-3-6-10-22)17-26(19-27)23-11-7-4-8-12-23/h3-19,29H,1-2H3
InChIKeyFALDQGCGIMQGIM-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.60
Rot. Bonds6

About [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate

[4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate (PubChem CID 25111012) has the molecular formula C29H24O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate
PubChem CID25111012
Molecular FormulaC29H24O4
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name[4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H24O4/c1-20(30)32-28-15-13-24(14-16-28)29(33-21(2)31)27-18-25(22-9-5-3-6-10-22)17-26(19-27)23-11-7-4-8-12-23/h3-19,29H,1-2H3
InChIKeyFALDQGCGIMQGIM-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.60
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

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4,4'-(1,2-Diethylethylene)diphenyl dipropionate
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4,4'''-Bis((2-butyloctyl)oxy)-1,1':4',1'':4'',1'''-quaterphenyl
CID 86734
2,2',2'',2'''-((15,35,55,75-Tetra-tert-butyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetrayl)tetrakis(oxy))tetraacetic acid
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CID 5319307

Frequently Asked Questions

What is the IUPAC name of [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate?
The IUPAC name of [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate (CID 25111012) is [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate?
The canonical SMILES for [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(OC(C)=O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.
What is the InChIKey of [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate?
The InChIKey is FALDQGCGIMQGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O4/c1-20(30)32-28-15-13-24(14-16-28)29(33-21(2)31)27-18-25(22-9-5-3-6-10-22)17-26(19-27)23-11-7-4-8-12-23/h3-19,29H,1-2H3.
What are the key properties of [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate?
[4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate has a molecular weight of 436.51 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyloxy-(3,5-diphenylphenyl)methyl]phenyl] acetate is sourced from PubChem (CID 25111012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).