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

C28H30Cl2O3 — CID 132527743

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(C(=O)c2ccccc2O)c2cc(Cl)cc(Cl)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H30Cl2O3/c1-27(2,3)21-13-17(14-22(26(21)33)28(4,5)6)24(16-11-18(29)15-19(30)12-16)25(32)20-9-7-8-10-23(20)31/h7-15,24,31,33H,1-6H3
InChIKeyDYVVTHDTQSWLQZ-UHFFFAOYSA-N
MW485.45 g/mol
LogP8.01
Rot. Bonds4

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

2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone (PubChem CID 132527743) has the molecular formula C28H30Cl2O3 and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone
PubChem CID132527743
Molecular FormulaC28H30Cl2O3
Molecular Weight485.45 g/mol
Exact Mass484.16
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(C(=O)c2ccccc2O)c2cc(Cl)cc(Cl)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H30Cl2O3/c1-27(2,3)21-13-17(14-22(26(21)33)28(4,5)6)24(16-11-18(29)15-19(30)12-16)25(32)20-9-7-8-10-23(20)31/h7-15,24,31,33H,1-6H3
InChIKeyDYVVTHDTQSWLQZ-UHFFFAOYSA-N
XLogP8.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone (CID 132527743) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone is CC(C)(C)c1cc(C(C(=O)c2ccccc2O)c2cc(Cl)cc(Cl)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone?
The InChIKey is DYVVTHDTQSWLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2O3/c1-27(2,3)21-13-17(14-22(26(21)33)28(4,5)6)24(16-11-18(29)15-19(30)12-16)25(32)20-9-7-8-10-23(20)31/h7-15,24,31,33H,1-6H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone has a molecular weight of 485.45 g/mol, XLogP of 8.01, 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-(3,5-dichlorophenyl)-1-(2-hydroxyphenyl)ethanone is sourced from PubChem (CID 132527743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).