(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one

C23H28O2 — CID 6137933

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
SMILESCC(C)(C)c1cc(/C=C/C(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28O2/c1-22(2,3)18-14-16(15-19(21(18)25)23(4,5)6)12-13-20(24)17-10-8-7-9-11-17/h7-15,25H,1-6H3/b13-12+
InChIKeyMQLALXSEENATJA-OUKQBFOZSA-N
MW336.48 g/mol
LogP5.88
Rot. Bonds3

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 6137933) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
PubChem CID6137933
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
SMILESCC(C)(C)c1cc(/C=C/C(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28O2/c1-22(2,3)18-14-16(15-19(21(18)25)23(4,5)6)12-13-20(24)17-10-8-7-9-11-17/h7-15,25H,1-6H3/b13-12+
InChIKeyMQLALXSEENATJA-OUKQBFOZSA-N
XLogP5.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one (CID 6137933) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one is CC(C)(C)c1cc(/C=C/C(=O)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is MQLALXSEENATJA-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H28O2/c1-22(2,3)18-14-16(15-19(21(18)25)23(4,5)6)12-13-20(24)17-10-8-7-9-11-17/h7-15,25H,1-6H3/b13-12+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 336.48 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 6137933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).