2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol

C37H44O4 — CID 68895070

IUPAC2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol
SMILESCc1cc(Cc2cc(C)c(O)c(Cc3cc(C(C)(C)C)ccc3O)c2)cc(Cc2cc(C(C)(C)C)ccc2O)c1O
InChIInChI=1S/C37H44O4/c1-22-13-24(16-28(34(22)40)18-26-20-30(36(3,4)5)9-11-32(26)38)15-25-14-23(2)35(41)29(17-25)19-27-21-31(37(6,7)8)10-12-33(27)39/h9-14,16-17,20-21,38-41H,15,18-19H2,1-8H3
InChIKeyBILBKSWZDBIVTP-UHFFFAOYSA-N
MW552.76 g/mol
LogP8.49
Rot. Bonds6

About 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol

2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol (PubChem CID 68895070) has the molecular formula C37H44O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol
PubChem CID68895070
Molecular FormulaC37H44O4
Molecular Weight552.76 g/mol
Exact Mass552.32
IUPAC Name2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol
SMILESCc1cc(Cc2cc(C)c(O)c(Cc3cc(C(C)(C)C)ccc3O)c2)cc(Cc2cc(C(C)(C)C)ccc2O)c1O
InChIInChI=1S/C37H44O4/c1-22-13-24(16-28(34(22)40)18-26-20-30(36(3,4)5)9-11-32(26)38)15-25-14-23(2)35(41)29(17-25)19-27-21-31(37(6,7)8)10-12-33(27)39/h9-14,16-17,20-21,38-41H,15,18-19H2,1-8H3
InChIKeyBILBKSWZDBIVTP-UHFFFAOYSA-N
XLogP8.49
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-hydroxy-3-[(4-hydroxy-3-methylphenyl)methyl]-5-methylphenyl]methyl]-2-[(4-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 15965769
2,4-bis[(4-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 22925864
4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 159058899
sodium;4-[[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]-2-(hydroxymethyl)-6-methylphenol;4-[(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol;hydroxide
CID 160639309
4-tert-butyl-2-[(4-methoxyphenyl)methyl]phenol
CID 150183157
4-tert-butyl-2-[2-[(5-tert-butyl-2-hydroxyphenyl)methyl]prop-2-enyl]phenol
CID 15322598
4-[[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]methyl]-2,6-dimethylphenol
CID 22492711
2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol
CID 21344476
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
2-(2-amino-2-methylpropyl)-4-tert-butylphenol
CID 117317076
4-tert-butyl-2-[(hydroxyamino)methyl]phenol
CID 117285539
4-ethyl-2,6-bis[(2-hydroxy-5-methylphenyl)methyl]phenol
CID 150105326

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol?
The IUPAC name of 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol (CID 68895070) is 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol.
What is the SMILES notation for 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol?
The canonical SMILES for 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol is Cc1cc(Cc2cc(C)c(O)c(Cc3cc(C(C)(C)C)ccc3O)c2)cc(Cc2cc(C(C)(C)C)ccc2O)c1O.
What is the InChIKey of 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol?
The InChIKey is BILBKSWZDBIVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O4/c1-22-13-24(16-28(34(22)40)18-26-20-30(36(3,4)5)9-11-32(26)38)15-25-14-23(2)35(41)29(17-25)19-27-21-31(37(6,7)8)10-12-33(27)39/h9-14,16-17,20-21,38-41H,15,18-19H2,1-8H3.
What are the key properties of 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol?
2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol has a molecular weight of 552.76 g/mol, XLogP of 8.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol is sourced from PubChem (CID 68895070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).