2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol

C37H36O5 — CID 86179554

IUPAC2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol
SMILESCc1cc(C(c2ccc(O)c(C)c2)c2ccc(O)c(C)c2)c(O)c(C(c2ccc(O)c(C)c2)c2ccc(O)c(C)c2)c1
InChIInChI=1S/C37H36O5/c1-20-14-29(35(25-6-10-31(38)21(2)16-25)26-7-11-32(39)22(3)17-26)37(42)30(15-20)36(27-8-12-33(40)23(4)18-27)28-9-13-34(41)24(5)19-28/h6-19,35-36,38-42H,1-5H3
InChIKeyQIKRQPUDTNFFEQ-UHFFFAOYSA-N
MW560.69 g/mol
LogP8.12
Rot. Bonds6

About 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol

2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol (PubChem CID 86179554) has the molecular formula C37H36O5 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol
PubChem CID86179554
Molecular FormulaC37H36O5
Molecular Weight560.69 g/mol
Exact Mass560.26
IUPAC Name2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol
SMILESCc1cc(C(c2ccc(O)c(C)c2)c2ccc(O)c(C)c2)c(O)c(C(c2ccc(O)c(C)c2)c2ccc(O)c(C)c2)c1
InChIInChI=1S/C37H36O5/c1-20-14-29(35(25-6-10-31(38)21(2)16-25)26-7-11-32(39)22(3)17-26)37(42)30(15-20)36(27-8-12-33(40)23(4)18-27)28-9-13-34(41)24(5)19-28/h6-19,35-36,38-42H,1-5H3
InChIKeyQIKRQPUDTNFFEQ-UHFFFAOYSA-N
XLogP8.12
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 58.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[bis(4-hydroxy-3-methylphenyl)methyl]-2,6-dimethylphenol
CID 118667410
4-[[4-[(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]-2-methylphenol
CID 68635784
2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-5-methylphenyl]-phenylmethyl]-6-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-4-methylphenol
CID 23156103
4-(1-methoxyethyl)-2-methylphenol
CID 142839591
4-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894
4-[(2,5-dimethylphenyl)-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol
CID 110175378
ethane;2-[(4-hydroxy-2,5-dimethylphenyl)-(3-methylphenyl)methyl]-4,6-dimethylphenol
CID 143591911
4-[(2-amino-3,5-dimethylphenyl)-(4-hydroxyphenyl)methyl]phenol
CID 171481741
4-[bis(2-hydroxy-4,6-dimethylphenyl)methyl]benzene-1,2-diol
CID 22338943
2,2-bis(4-hydroxy-3-methylphenyl)acetic acid
CID 19899945
2,4-dimethylphenol
CID 67713801
4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol
CID 90703009

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol (CID 86179554) is 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol is Cc1cc(C(c2ccc(O)c(C)c2)c2ccc(O)c(C)c2)c(O)c(C(c2ccc(O)c(C)c2)c2ccc(O)c(C)c2)c1.
What is the InChIKey of 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
The InChIKey is QIKRQPUDTNFFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O5/c1-20-14-29(35(25-6-10-31(38)21(2)16-25)26-7-11-32(39)22(3)17-26)37(42)30(15-20)36(27-8-12-33(40)23(4)18-27)28-9-13-34(41)24(5)19-28/h6-19,35-36,38-42H,1-5H3.
What are the key properties of 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol has a molecular weight of 560.69 g/mol, XLogP of 8.12, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol is sourced from PubChem (CID 86179554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).