(3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone

C21H26O3 — CID 18186012

IUPAC(3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)c2ccc(O)cc2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H26O3/c1-20(2,3)14-9-13(10-15(11-14)21(4,5)6)19(24)17-8-7-16(22)12-18(17)23/h7-12,22-23H,1-6H3
InChIKeyNPYKRXUXPUDWEU-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.92
Rot. Bonds2

About (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone

(3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone (PubChem CID 18186012) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone
PubChem CID18186012
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)c2ccc(O)cc2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H26O3/c1-20(2,3)14-9-13(10-15(11-14)21(4,5)6)19(24)17-8-7-16(22)12-18(17)23/h7-12,22-23H,1-6H3
InChIKeyNPYKRXUXPUDWEU-UHFFFAOYSA-N
XLogP4.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butyl-2-hydroxyphenyl)-(2,4-dihydroxyphenyl)methanone
CID 69457104
(2,4-dihydroxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 18004169
(4-tert-butyl-2,6-dimethylphenyl)methyl 2,4-dihydroxybenzoate
CID 5123968
[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 19733940
(4-tert-butylphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 151405444
2,4-dihydroxybenzoic acid
CID 1491
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
CID 174888195
(2,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
CID 57131644
1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
CID 139685482
(2,4-dihydroxyphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 23069395
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
2,4-dihydroxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65110545

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone?
The IUPAC name of (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone (CID 18186012) is (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone.
What is the SMILES notation for (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone?
The canonical SMILES for (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone is CC(C)(C)c1cc(C(=O)c2ccc(O)cc2O)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone?
The InChIKey is NPYKRXUXPUDWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-20(2,3)14-9-13(10-15(11-14)21(4,5)6)19(24)17-8-7-16(22)12-18(17)23/h7-12,22-23H,1-6H3.
What are the key properties of (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone?
(3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone has a molecular weight of 326.44 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 18186012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).