phenyl 3-(4-acetyloxyphenyl)benzoate

C21H16O4 — CID 886518

IUPACphenyl 3-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2cccc(C(=O)Oc3ccccc3)c2)cc1
InChIInChI=1S/C21H16O4/c1-15(22)24-20-12-10-16(11-13-20)17-6-5-7-18(14-17)21(23)25-19-8-3-2-4-9-19/h2-14H,1H3
InChIKeyRVOALKYQPMFCTB-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.50
Rot. Bonds4

About phenyl 3-(4-acetyloxyphenyl)benzoate

phenyl 3-(4-acetyloxyphenyl)benzoate (PubChem CID 886518) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is phenyl 3-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Namephenyl 3-(4-acetyloxyphenyl)benzoate
PubChem CID886518
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Namephenyl 3-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2cccc(C(=O)Oc3ccccc3)c2)cc1
InChIInChI=1S/C21H16O4/c1-15(22)24-20-12-10-16(11-13-20)17-6-5-7-18(14-17)21(23)25-19-8-3-2-4-9-19/h2-14H,1H3
InChIKeyRVOALKYQPMFCTB-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.50
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

Cyclofenil
CID 2898
Eugenyl benzoate
CID 62362
p-tert-Butylphenyl salicylate
CID 66597
Phenyl benzoate
CID 7169
Diethylstilbestrol Dipropionate
CID 657220
p-CRESYL PHENYLACETATE
CID 60997
Diphenyl phthalate
CID 6778
p-Acetylphenyl acetate
CID 83063
1,3-Bis(benzoyloxy)benzene
CID 66742
1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone
CID 154871
Diphenyl isophthalate
CID 69779
Bermoprofen
CID 54204

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(4-acetyloxyphenyl)benzoate?
The IUPAC name of phenyl 3-(4-acetyloxyphenyl)benzoate (CID 886518) is phenyl 3-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for phenyl 3-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for phenyl 3-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2cccc(C(=O)Oc3ccccc3)c2)cc1.
What is the InChIKey of phenyl 3-(4-acetyloxyphenyl)benzoate?
The InChIKey is RVOALKYQPMFCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-15(22)24-20-12-10-16(11-13-20)17-6-5-7-18(14-17)21(23)25-19-8-3-2-4-9-19/h2-14H,1H3.
What are the key properties of phenyl 3-(4-acetyloxyphenyl)benzoate?
phenyl 3-(4-acetyloxyphenyl)benzoate has a molecular weight of 332.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 886518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).