(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one

C26H28O — CID 101258013

IUPAC(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
SMILESCC(C)(C)c1ccc(C[C@H](CC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28O/c1-26(2,3)24-16-14-20(15-17-24)18-23(21-10-6-4-7-11-21)19-25(27)22-12-8-5-9-13-22/h4-17,23H,18-19H2,1-3H3/t23-/m1/s1
InChIKeyRYXIHDKVPQUKHK-HSZRJFAPSA-N
MW356.51 g/mol
LogP6.58
Rot. Bonds6

About (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one

(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one (PubChem CID 101258013) has the molecular formula C26H28O and a molecular weight of 356.51 g/mol. Its IUPAC name is (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one.

Molecular Properties

Compound Name(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
PubChem CID101258013
Molecular FormulaC26H28O
Molecular Weight356.51 g/mol
Exact Mass356.21
IUPAC Name(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
SMILESCC(C)(C)c1ccc(C[C@H](CC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28O/c1-26(2,3)24-16-14-20(15-17-24)18-23(21-10-6-4-7-11-21)19-25(27)22-12-8-5-9-13-22/h4-17,23H,18-19H2,1-3H3/t23-/m1/s1
InChIKeyRYXIHDKVPQUKHK-HSZRJFAPSA-N
XLogP6.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-1,3-diphenylpentan-1-one
CID 11042799
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816
N-benzhydryl-N-[(4-tert-butylphenyl)methyl]benzamide
CID 42703438
5-hydroxy-1,3,5-triphenylpentan-1-one
CID 11727250
3-(4-tert-butylphenyl)-1-phenylpropane-1,2-diol
CID 103459420
4-(4-hydroxyphenyl)-3-phenylbutanoic acid
CID 18772164
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
3-phenyl-1,5-dipyridin-4-ylpentane-1,5-dione
CID 11290437
1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene
CID 78876856
(3R)-7-methyl-1,3,5-triphenylocta-5,6-dien-1-one
CID 101258032
2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one
CID 11842386

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one?
The IUPAC name of (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one (CID 101258013) is (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one.
What is the SMILES notation for (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one?
The canonical SMILES for (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one is CC(C)(C)c1ccc(C[C@H](CC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one?
The InChIKey is RYXIHDKVPQUKHK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28O/c1-26(2,3)24-16-14-20(15-17-24)18-23(21-10-6-4-7-11-21)19-25(27)22-12-8-5-9-13-22/h4-17,23H,18-19H2,1-3H3/t23-/m1/s1.
What are the key properties of (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one?
(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one has a molecular weight of 356.51 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one is sourced from PubChem (CID 101258013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).