1-(4-tert-butylphenyl)-5-phenylpentan-3-one

C21H26O — CID 71658450

IUPAC1-(4-tert-butylphenyl)-5-phenylpentan-3-one
SMILESCC(C)(C)c1ccc(CCC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C21H26O/c1-21(2,3)19-13-9-18(10-14-19)12-16-20(22)15-11-17-7-5-4-6-8-17/h4-10,13-14H,11-12,15-16H2,1-3H3
InChIKeyATBSPYLEUXSGFW-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.12
Rot. Bonds6

About 1-(4-tert-butylphenyl)-5-phenylpentan-3-one

1-(4-tert-butylphenyl)-5-phenylpentan-3-one (PubChem CID 71658450) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5-phenylpentan-3-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5-phenylpentan-3-one
PubChem CID71658450
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name1-(4-tert-butylphenyl)-5-phenylpentan-3-one
SMILESCC(C)(C)c1ccc(CCC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C21H26O/c1-21(2,3)19-13-9-18(10-14-19)12-16-20(22)15-11-17-7-5-4-6-8-17/h4-10,13-14H,11-12,15-16H2,1-3H3
InChIKeyATBSPYLEUXSGFW-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
5-hydroxy-1,5-diphenylhexan-3-one
CID 46888754
[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate
CID 15838342
methanamine;1-phenylpentan-3-one
CID 167492251
3-(4-tert-butylphenyl)-N-[(1R)-1-phenylpropyl]propanamide
CID 99951707
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
1,6-diphenylhexane-1,4-dione
CID 70896086
4-(4-tert-butylphenyl)butanamide
CID 20619639
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)propanamide
CID 19221189

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5-phenylpentan-3-one?
The IUPAC name of 1-(4-tert-butylphenyl)-5-phenylpentan-3-one (CID 71658450) is 1-(4-tert-butylphenyl)-5-phenylpentan-3-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5-phenylpentan-3-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-5-phenylpentan-3-one is CC(C)(C)c1ccc(CCC(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5-phenylpentan-3-one?
The InChIKey is ATBSPYLEUXSGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-21(2,3)19-13-9-18(10-14-19)12-16-20(22)15-11-17-7-5-4-6-8-17/h4-10,13-14H,11-12,15-16H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-5-phenylpentan-3-one?
1-(4-tert-butylphenyl)-5-phenylpentan-3-one has a molecular weight of 294.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5-phenylpentan-3-one is sourced from PubChem (CID 71658450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).