2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate

C22H27O4- — CID 54720840

IUPAC2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate
SMILESCC(C)(C)c1cc(Cc2ccc([O-])c(C(=O)O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28O4/c1-21(2,3)16-11-14(12-17(19(16)24)22(4,5)6)9-13-7-8-18(23)15(10-13)20(25)26/h7-8,10-12,23-24H,9H2,1-6H3,(H,25,26)/p-1
InChIKeyVYPFILQRNJYPQH-UHFFFAOYSA-M
MW355.45 g/mol
LogP4.35
Rot. Bonds3

About 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate

2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate (PubChem CID 54720840) has the molecular formula C22H27O4- and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate
PubChem CID54720840
Molecular FormulaC22H27O4-
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate
SMILESCC(C)(C)c1cc(Cc2ccc([O-])c(C(=O)O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28O4/c1-21(2,3)16-11-14(12-17(19(16)24)22(4,5)6)9-13-7-8-18(23)15(10-13)20(25)26/h7-8,10-12,23-24H,9H2,1-6H3,(H,25,26)/p-1
InChIKeyVYPFILQRNJYPQH-UHFFFAOYSA-M
XLogP4.35
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
CID 57308275
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
4-[[4-[2,4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]anilino]-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]-2,6-ditert-butylphenol
CID 87990128
4-(azaniumylmethyl)-2-carboxyphenolate
CID 54740958
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 88766235

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate?
The IUPAC name of 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate (CID 54720840) is 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate.
What is the SMILES notation for 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate?
The canonical SMILES for 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate is CC(C)(C)c1cc(Cc2ccc([O-])c(C(=O)O)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate?
The InChIKey is VYPFILQRNJYPQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28O4/c1-21(2,3)16-11-14(12-17(19(16)24)22(4,5)6)9-13-7-8-18(23)15(10-13)20(25)26/h7-8,10-12,23-24H,9H2,1-6H3,(H,25,26)/p-1.
What are the key properties of 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate?
2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate has a molecular weight of 355.45 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate is sourced from PubChem (CID 54720840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).