2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid

C41H42O3 — CID 101328688

IUPAC2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid
SMILESCc1cc(C)c(Cc2ccc(Cc3c(C)cc(C)c(Cc4ccc(Cc5ccc(O)c(C(=O)O)c5)cc4)c3C)cc2)c(C)c1
InChIInChI=1S/C41H42O3/c1-25-17-26(2)36(27(3)18-25)21-32-11-13-34(14-12-32)23-38-29(5)19-28(4)37(30(38)6)22-33-9-7-31(8-10-33)20-35-15-16-40(42)39(24-35)41(43)44/h7-19,24,42H,20-23H2,1-6H3,(H,43,44)
InChIKeyALMSQGBGNJZWFY-UHFFFAOYSA-N
MW582.78 g/mol
LogP9.30
Rot. Bonds9

About 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid

2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid (PubChem CID 101328688) has the molecular formula C41H42O3 and a molecular weight of 582.78 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid
PubChem CID101328688
Molecular FormulaC41H42O3
Molecular Weight582.78 g/mol
Exact Mass582.31
IUPAC Name2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid
SMILESCc1cc(C)c(Cc2ccc(Cc3c(C)cc(C)c(Cc4ccc(Cc5ccc(O)c(C(=O)O)c5)cc4)c3C)cc2)c(C)c1
InChIInChI=1S/C41H42O3/c1-25-17-26(2)36(27(3)18-25)21-32-11-13-34(14-12-32)23-38-29(5)19-28(4)37(30(38)6)22-33-9-7-31(8-10-33)20-35-15-16-40(42)39(24-35)41(43)44/h7-19,24,42H,20-23H2,1-6H3,(H,43,44)
InChIKeyALMSQGBGNJZWFY-UHFFFAOYSA-N
XLogP9.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid with MolForge

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Related Compounds

zinc;2-hydroxy-6-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid;2-oxido-6-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoate
CID 101328689
5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
CID 57308275
2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
ethane;1-[2-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethanone
CID 90829801
1-(5-benzyl-2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 63490073
2-[(4-chlorophenyl)methyl]-1,3,5-trimethylbenzene
CID 24763942
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
zinc;2-hydroxy-6-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]benzoic acid;2-oxido-6-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]benzoate
CID 101328678
5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 72548513
5-(ethylsulfanylmethyl)-2-hydroxybenzoic acid
CID 117222104

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid (CID 101328688) is 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid is Cc1cc(C)c(Cc2ccc(Cc3c(C)cc(C)c(Cc4ccc(Cc5ccc(O)c(C(=O)O)c5)cc4)c3C)cc2)c(C)c1.
What is the InChIKey of 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid?
The InChIKey is ALMSQGBGNJZWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42O3/c1-25-17-26(2)36(27(3)18-25)21-32-11-13-34(14-12-32)23-38-29(5)19-28(4)37(30(38)6)22-33-9-7-31(8-10-33)20-35-15-16-40(42)39(24-35)41(43)44/h7-19,24,42H,20-23H2,1-6H3,(H,43,44).
What are the key properties of 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid?
2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid has a molecular weight of 582.78 g/mol, XLogP of 9.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 101328688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).