3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one

C30H36O3 — CID 163288557

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C30H36O3/c1-29(2,3)25-17-22(18-26(28(25)32)30(4,5)6)24(20-13-15-23(33-7)16-14-20)19-27(31)21-11-9-8-10-12-21/h8-18,24,32H,19H2,1-7H3
InChIKeyMGGKVCAPMANZOH-UHFFFAOYSA-N
MW444.62 g/mol
LogP7.40
Rot. Bonds6

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one (PubChem CID 163288557) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
PubChem CID163288557
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C30H36O3/c1-29(2,3)25-17-22(18-26(28(25)32)30(4,5)6)24(20-13-15-23(33-7)16-14-20)19-27(31)21-11-9-8-10-12-21/h8-18,24,32H,19H2,1-7H3
InChIKeyMGGKVCAPMANZOH-UHFFFAOYSA-N
XLogP7.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117
2,6-ditert-butyl-4-[1-(4-methoxyphenyl)but-3-enyl]phenol
CID 132573747
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
CID 11078900
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
(3S)-3-(4-methoxyphenyl)-3-[methyl(phenyl)phosphoryl]-1-phenylpropan-1-one
CID 132581632
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one
CID 54771427
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol
CID 5141697
N-tert-butyl-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2920507

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one (CID 163288557) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one is COc1ccc(C(CC(=O)c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The InChIKey is MGGKVCAPMANZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O3/c1-29(2,3)25-17-22(18-26(28(25)32)30(4,5)6)24(20-13-15-23(33-7)16-14-20)19-27(31)21-11-9-8-10-12-21/h8-18,24,32H,19H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one has a molecular weight of 444.62 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 163288557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).