[3-(4-butylbenzoyl)phenyl] acetate

C19H20O3 — CID 24722956

IUPAC[3-(4-butylbenzoyl)phenyl] acetate
SMILESCCCCc1ccc(C(=O)c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C19H20O3/c1-3-4-6-15-9-11-16(12-10-15)19(21)17-7-5-8-18(13-17)22-14(2)20/h5,7-13H,3-4,6H2,1-2H3
InChIKeyXCEFBZOOUBBOBU-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.19
Rot. Bonds6

About [3-(4-butylbenzoyl)phenyl] acetate

[3-(4-butylbenzoyl)phenyl] acetate (PubChem CID 24722956) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is [3-(4-butylbenzoyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4-butylbenzoyl)phenyl] acetate
PubChem CID24722956
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name[3-(4-butylbenzoyl)phenyl] acetate
SMILESCCCCc1ccc(C(=O)c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C19H20O3/c1-3-4-6-15-9-11-16(12-10-15)19(21)17-7-5-8-18(13-17)22-14(2)20/h5,7-13H,3-4,6H2,1-2H3
InChIKeyXCEFBZOOUBBOBU-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
(3-fluorophenyl) 4-butylbenzoate
CID 91723741
[3-(3,4-difluorobenzoyl)phenyl] acetate
CID 24722970
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
(4-decylphenyl) acetate
CID 57064765
(3-propylphenyl) acetate
CID 44589271
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
(4-butylphenyl)-(4-hydroxyphenyl)methanone
CID 22132679
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986

Frequently Asked Questions

What is the IUPAC name of [3-(4-butylbenzoyl)phenyl] acetate?
The IUPAC name of [3-(4-butylbenzoyl)phenyl] acetate (CID 24722956) is [3-(4-butylbenzoyl)phenyl] acetate.
What is the SMILES notation for [3-(4-butylbenzoyl)phenyl] acetate?
The canonical SMILES for [3-(4-butylbenzoyl)phenyl] acetate is CCCCc1ccc(C(=O)c2cccc(OC(C)=O)c2)cc1.
What is the InChIKey of [3-(4-butylbenzoyl)phenyl] acetate?
The InChIKey is XCEFBZOOUBBOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-3-4-6-15-9-11-16(12-10-15)19(21)17-7-5-8-18(13-17)22-14(2)20/h5,7-13H,3-4,6H2,1-2H3.
What are the key properties of [3-(4-butylbenzoyl)phenyl] acetate?
[3-(4-butylbenzoyl)phenyl] acetate has a molecular weight of 296.37 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butylbenzoyl)phenyl] acetate is sourced from PubChem (CID 24722956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).