4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol

C21H20O4 — CID 155000449

IUPAC4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol
SMILESCc1ccc(O)cc1C(c1ccc(O)cc1)c1cc(O)c(O)cc1C
InChIInChI=1S/C21H20O4/c1-12-3-6-16(23)10-17(12)21(14-4-7-15(22)8-5-14)18-11-20(25)19(24)9-13(18)2/h3-11,21-25H,1-2H3
InChIKeyMENSDRZNXARKJB-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.31
Rot. Bonds3

About 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol

4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol (PubChem CID 155000449) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol
PubChem CID155000449
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol
SMILESCc1ccc(O)cc1C(c1ccc(O)cc1)c1cc(O)c(O)cc1C
InChIInChI=1S/C21H20O4/c1-12-3-6-16(23)10-17(12)21(14-4-7-15(22)8-5-14)18-11-20(25)19(24)9-13(18)2/h3-11,21-25H,1-2H3
InChIKeyMENSDRZNXARKJB-UHFFFAOYSA-N
XLogP4.31
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]-2-methylphenol
CID 68635784
4-[(4-hydroxy-2,5-dimethylphenyl)-(2-hydroxyphenyl)methyl]-2,5-dimethylphenol;4-[(4-hydroxy-2,5-dimethylphenyl)-(4-hydroxyphenyl)methyl]-2,5-dimethylphenol;4-[(4-hydroxy-3,5-dimethylphenyl)-(4-hydroxyphenyl)methyl]-2,6-dimethylphenol;4-[(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methyl]-2-methylphenol
CID 167664595
2-[(2,5-dihydroxyphenyl)-phenylmethyl]benzene-1,4-diol
CID 23019022
4-[(2-amino-3,5-dimethylphenyl)-(4-hydroxyphenyl)methyl]phenol
CID 171481741
4-[bis(4-hydroxyphenyl)methyl]phenol;4-[(2,4-dihydroxy-3-methylphenyl)-(4-methylphenyl)methyl]-2-methylbenzene-1,3-diol;4-[(4-hydroxy-2,5-dimethylphenyl)-(2-hydroxyphenyl)methyl]-2,5-dimethylphenol;4-[(4-hydroxy-2,5-dimethylphenyl)-(4-hydroxyphenyl)methyl]-2,5-dimethylphenol;4-[(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methyl]-2-methylphenol
CID 162202789
4-ethyl-6-[(5-ethyl-2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol
CID 139659266
3-[(1S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 131037954
4-bromo-6-[(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methyl]benzene-1,3-diol
CID 57396772
4-[[4-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-2,5-dimethylphenyl)methyl]-2,5-dimethylphenol;2,6-dimethyl-4-[1,4,4-tris(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]phenol;2,6-dimethyl-4-[1,2,2-tris(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol;methane;4-[2,5,5-tris(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalen-2-yl]phenol
CID 160930858
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-(4-hydroxyphenyl)methyl]-6-methyl-1H-pyridin-2-one
CID 54703490
2-[1-(2-methylphenyl)ethyl]benzene-1,4-diol
CID 57015067
4-[(4-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]phenol
CID 22648594

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol?
The IUPAC name of 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol (CID 155000449) is 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol.
What is the SMILES notation for 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol?
The canonical SMILES for 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol is Cc1ccc(O)cc1C(c1ccc(O)cc1)c1cc(O)c(O)cc1C.
What is the InChIKey of 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol?
The InChIKey is MENSDRZNXARKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-12-3-6-16(23)10-17(12)21(14-4-7-15(22)8-5-14)18-11-20(25)19(24)9-13(18)2/h3-11,21-25H,1-2H3.
What are the key properties of 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol?
4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol has a molecular weight of 336.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-2-methylphenyl)-(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol is sourced from PubChem (CID 155000449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).