(2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate

C20H18O5 — CID 4875353

IUPAC(2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2cccc(C(=O)OC3CCCC3=O)c2)cc1
InChIInChI=1S/C20H18O5/c1-13(21)24-17-10-8-14(9-11-17)15-4-2-5-16(12-15)20(23)25-19-7-3-6-18(19)22/h2,4-5,8-12,19H,3,6-7H2,1H3
InChIKeyZEJGFPLAVYLLSB-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.56
Rot. Bonds4

About (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate

(2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate (PubChem CID 4875353) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name(2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate
PubChem CID4875353
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2cccc(C(=O)OC3CCCC3=O)c2)cc1
InChIInChI=1S/C20H18O5/c1-13(21)24-17-10-8-14(9-11-17)15-4-2-5-16(12-15)20(23)25-19-7-3-6-18(19)22/h2,4-5,8-12,19H,3,6-7H2,1H3
InChIKeyZEJGFPLAVYLLSB-UHFFFAOYSA-N
XLogP3.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.56
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

[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
(4-fluorophenyl) 3-(4-acetyloxyphenyl)benzoate
CID 2339044
[4-(2-oxocyclohexyl)oxyphenyl] acetate
CID 134216242
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate
CID 7515162
(2-oxocycloheptyl) benzoate
CID 12723134
butan-2-yl 3-(4-acetyloxyphenyl)benzoate
CID 2891518
[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273491
[4-[3-(2-hydroxyethylcarbamoyl)phenyl]phenyl] acetate
CID 2274112
[4-(3-aminophenyl)phenyl] acetate
CID 68785053
[(1R)-2-oxocyclohexyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8725942
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
4-[[3-(4-acetyloxyphenyl)benzoyl]amino]benzoate
CID 2329700

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate?
The IUPAC name of (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate (CID 4875353) is (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2cccc(C(=O)OC3CCCC3=O)c2)cc1.
What is the InChIKey of (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate?
The InChIKey is ZEJGFPLAVYLLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-13(21)24-17-10-8-14(9-11-17)15-4-2-5-16(12-15)20(23)25-19-7-3-6-18(19)22/h2,4-5,8-12,19H,3,6-7H2,1H3.
What are the key properties of (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate?
(2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate has a molecular weight of 338.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 4875353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).