3-[4-(4-acetylphenyl)phenyl]butyl acetate

C20H22O3 — CID 139763470

IUPAC3-[4-(4-acetylphenyl)phenyl]butyl acetate
SMILESCC(=O)OCCC(C)c1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H22O3/c1-14(12-13-23-16(3)22)17-4-8-19(9-5-17)20-10-6-18(7-11-20)15(2)21/h4-11,14H,12-13H2,1-3H3
InChIKeyXWMNKIPUXZNBRT-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.61
Rot. Bonds6

About 3-[4-(4-acetylphenyl)phenyl]butyl acetate

3-[4-(4-acetylphenyl)phenyl]butyl acetate (PubChem CID 139763470) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[4-(4-acetylphenyl)phenyl]butyl acetate.

Molecular Properties

Compound Name3-[4-(4-acetylphenyl)phenyl]butyl acetate
PubChem CID139763470
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name3-[4-(4-acetylphenyl)phenyl]butyl acetate
SMILESCC(=O)OCCC(C)c1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H22O3/c1-14(12-13-23-16(3)22)17-4-8-19(9-5-17)20-10-6-18(7-11-20)15(2)21/h4-11,14H,12-13H2,1-3H3
InChIKeyXWMNKIPUXZNBRT-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-phenylbutyl] acetate
CID 12598598
1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone
CID 125477987
1-[4-[4-(2-methylpentan-3-yl)phenyl]phenyl]ethanone
CID 70849693
methyl (10R)-10-(4-acetylphenyl)undecanoate
CID 92532248
1-[4-[4-(difluoromethyl)phenyl]phenyl]ethanone
CID 22760371
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
1-[4-[4-(1-hydroxypropyl)phenyl]phenyl]ethanone
CID 91137941
1-[4-(1-aminoethyl)phenyl]ethanone
CID 45086260
4-[4-(4-acetylphenyl)phenyl]butan-2-yl acetate
CID 21468304
3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate
CID 21322518
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
1-[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]ethanone
CID 148826894

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylphenyl)phenyl]butyl acetate?
The IUPAC name of 3-[4-(4-acetylphenyl)phenyl]butyl acetate (CID 139763470) is 3-[4-(4-acetylphenyl)phenyl]butyl acetate.
What is the SMILES notation for 3-[4-(4-acetylphenyl)phenyl]butyl acetate?
The canonical SMILES for 3-[4-(4-acetylphenyl)phenyl]butyl acetate is CC(=O)OCCC(C)c1ccc(-c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 3-[4-(4-acetylphenyl)phenyl]butyl acetate?
The InChIKey is XWMNKIPUXZNBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-14(12-13-23-16(3)22)17-4-8-19(9-5-17)20-10-6-18(7-11-20)15(2)21/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 3-[4-(4-acetylphenyl)phenyl]butyl acetate?
3-[4-(4-acetylphenyl)phenyl]butyl acetate has a molecular weight of 310.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylphenyl)phenyl]butyl acetate is sourced from PubChem (CID 139763470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).