2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone

C28H31FO3 — CID 132527735

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(C(=O)c2ccccc2O)c2ccc(F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H31FO3/c1-27(2,3)21-15-18(16-22(26(21)32)28(4,5)6)24(17-11-13-19(29)14-12-17)25(31)20-9-7-8-10-23(20)30/h7-16,24,30,32H,1-6H3
InChIKeyDJHGGPSWQKAWBM-UHFFFAOYSA-N
MW434.55 g/mol
LogP6.85
Rot. Bonds4

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone

2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone (PubChem CID 132527735) has the molecular formula C28H31FO3 and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone
PubChem CID132527735
Molecular FormulaC28H31FO3
Molecular Weight434.55 g/mol
Exact Mass434.23
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(C(=O)c2ccccc2O)c2ccc(F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H31FO3/c1-27(2,3)21-15-18(16-22(26(21)32)28(4,5)6)24(17-11-13-19(29)14-12-17)25(31)20-9-7-8-10-23(20)30/h7-16,24,30,32H,1-6H3
InChIKeyDJHGGPSWQKAWBM-UHFFFAOYSA-N
XLogP6.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone
CID 132527733
2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone
CID 132527741
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone
CID 132527743
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
2-chloro-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzamide
CID 56697988
N-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]acetamide
CID 139761934
2-(4-fluorophenyl)-2-phenylacetic acid
CID 3687814
2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)acetic acid
CID 21455364
N-[(1S)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]acetamide
CID 2313610
[2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid
CID 71536888

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone (CID 132527735) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone is CC(C)(C)c1cc(C(C(=O)c2ccccc2O)c2ccc(F)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone?
The InChIKey is DJHGGPSWQKAWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO3/c1-27(2,3)21-15-18(16-22(26(21)32)28(4,5)6)24(17-11-13-19(29)14-12-17)25(31)20-9-7-8-10-23(20)30/h7-16,24,30,32H,1-6H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone has a molecular weight of 434.55 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluorophenyl)-1-(2-hydroxyphenyl)ethanone is sourced from PubChem (CID 132527735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).