[1-(4-acetylphenyl)-4-phenylbutyl] benzoate

C25H24O3 — CID 102495089

IUPAC[1-(4-acetylphenyl)-4-phenylbutyl] benzoate
SMILESCC(=O)c1ccc(C(CCCc2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24O3/c1-19(26)21-15-17-22(18-16-21)24(14-8-11-20-9-4-2-5-10-20)28-25(27)23-12-6-3-7-13-23/h2-7,9-10,12-13,15-18,24H,8,11,14H2,1H3
InChIKeyJOEKIUKKGPQIER-UHFFFAOYSA-N
MW372.46 g/mol
LogP5.81
Rot. Bonds8

About [1-(4-acetylphenyl)-4-phenylbutyl] benzoate

[1-(4-acetylphenyl)-4-phenylbutyl] benzoate (PubChem CID 102495089) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is [1-(4-acetylphenyl)-4-phenylbutyl] benzoate.

Molecular Properties

Compound Name[1-(4-acetylphenyl)-4-phenylbutyl] benzoate
PubChem CID102495089
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name[1-(4-acetylphenyl)-4-phenylbutyl] benzoate
SMILESCC(=O)c1ccc(C(CCCc2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24O3/c1-19(26)21-15-17-22(18-16-21)24(14-8-11-20-9-4-2-5-10-20)28-25(27)23-12-6-3-7-13-23/h2-7,9-10,12-13,15-18,24H,8,11,14H2,1H3
InChIKeyJOEKIUKKGPQIER-UHFFFAOYSA-N
XLogP5.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-carbamoylphenyl)-4-phenylbutyl] benzoate
CID 102495090
1-phenylhexyl benzoate
CID 57263824
2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid
CID 18533076
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
4-(1-hydroxy-4-phenylbutyl)benzoic acid
CID 14816598
benzyl 4-acetylbenzoate
CID 590101
3-[hydroxy(phenyl)methyl]-6-phenylhexan-2-one
CID 139254931
4-(1-carboxy-4-phenylbutyl)benzoic acid
CID 82136611
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylphenyl)-4-phenylbutyl] benzoate?
The IUPAC name of [1-(4-acetylphenyl)-4-phenylbutyl] benzoate (CID 102495089) is [1-(4-acetylphenyl)-4-phenylbutyl] benzoate.
What is the SMILES notation for [1-(4-acetylphenyl)-4-phenylbutyl] benzoate?
The canonical SMILES for [1-(4-acetylphenyl)-4-phenylbutyl] benzoate is CC(=O)c1ccc(C(CCCc2ccccc2)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(4-acetylphenyl)-4-phenylbutyl] benzoate?
The InChIKey is JOEKIUKKGPQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O3/c1-19(26)21-15-17-22(18-16-21)24(14-8-11-20-9-4-2-5-10-20)28-25(27)23-12-6-3-7-13-23/h2-7,9-10,12-13,15-18,24H,8,11,14H2,1H3.
What are the key properties of [1-(4-acetylphenyl)-4-phenylbutyl] benzoate?
[1-(4-acetylphenyl)-4-phenylbutyl] benzoate has a molecular weight of 372.46 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylphenyl)-4-phenylbutyl] benzoate is sourced from PubChem (CID 102495089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).