3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one

C23H28O — CID 5154900

IUPAC3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
SMILESCC(C)(C)c1cc(C=CC(=O)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H28O/c1-22(2,3)19-14-17(15-20(16-19)23(4,5)6)12-13-21(24)18-10-8-7-9-11-18/h7-16H,1-6H3
InChIKeyUYUZSHDRJWFQML-UHFFFAOYSA-N
MW320.48 g/mol
LogP6.18
Rot. Bonds3

About 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one

3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 5154900) has the molecular formula C23H28O and a molecular weight of 320.48 g/mol. Its IUPAC name is 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
PubChem CID5154900
Molecular FormulaC23H28O
Molecular Weight320.48 g/mol
Exact Mass320.21
IUPAC Name3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
SMILESCC(C)(C)c1cc(C=CC(=O)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H28O/c1-22(2,3)19-14-17(15-20(16-19)23(4,5)6)12-13-21(24)18-10-8-7-9-11-18/h7-16H,1-6H3
InChIKeyUYUZSHDRJWFQML-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one (CID 5154900) is 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one is CC(C)(C)c1cc(C=CC(=O)c2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is UYUZSHDRJWFQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O/c1-22(2,3)19-14-17(15-20(16-19)23(4,5)6)12-13-21(24)18-10-8-7-9-11-18/h7-16H,1-6H3.
What are the key properties of 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one?
3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 320.48 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5154900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).