2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate

C25H28O4Zn — CID 67943288

IUPAC2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
SMILESCC(C)(c1ccccc1)c1cc(C(=O)O)c(O)c(C(C)(C)c2ccccc2)c1.O.[Zn]
InChIInChI=1S/C25H26O3.H2O.Zn/c1-24(2,17-11-7-5-8-12-17)19-15-20(23(27)28)22(26)21(16-19)25(3,4)18-13-9-6-10-14-18;;/h5-16,26H,1-4H3,(H,27,28);1H2;
InChIKeyXXBMLBCVJYNODI-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.91
Rot. Bonds5

About 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate

2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate (PubChem CID 67943288) has the molecular formula C25H28O4Zn and a molecular weight of 457.89 g/mol. Its IUPAC name is 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate.

Molecular Properties

Compound Name2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
PubChem CID67943288
Molecular FormulaC25H28O4Zn
Molecular Weight457.89 g/mol
Exact Mass456.13
IUPAC Name2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
SMILESCC(C)(c1ccccc1)c1cc(C(=O)O)c(O)c(C(C)(C)c2ccccc2)c1.O.[Zn]
InChIInChI=1S/C25H26O3.H2O.Zn/c1-24(2,17-11-7-5-8-12-17)19-15-20(23(27)28)22(26)21(16-19)25(3,4)18-13-9-6-10-14-18;;/h5-16,26H,1-4H3,(H,27,28);1H2;
InChIKeyXXBMLBCVJYNODI-UHFFFAOYSA-N
XLogP4.91
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3,5-bis[2-(2-methylphenyl)propan-2-yl]benzoic acid
CID 70427385
2-hydroxy-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 14548775
2-hydroxy-5-(1-phenylethyl)-3-(2-phenylpropan-2-yl)benzoic acid
CID 19770533
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 21413982
2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfonyl-4,6-bis(2-phenylpropan-2-yl)phenol
CID 71427223
2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 153202560
2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate
CID 173352352
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol
CID 89410298
zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)
CID 70523345
3-(1,1-diphenylethyl)-2-hydroxybenzoic acid
CID 139751324

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate?
The IUPAC name of 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate (CID 67943288) is 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate.
What is the SMILES notation for 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate?
The canonical SMILES for 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate is CC(C)(c1ccccc1)c1cc(C(=O)O)c(O)c(C(C)(C)c2ccccc2)c1.O.[Zn].
What is the InChIKey of 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate?
The InChIKey is XXBMLBCVJYNODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3.H2O.Zn/c1-24(2,17-11-7-5-8-12-17)19-15-20(23(27)28)22(26)21(16-19)25(3,4)18-13-9-6-10-14-18;;/h5-16,26H,1-4H3,(H,27,28);1H2;.
What are the key properties of 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate?
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate has a molecular weight of 457.89 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate is sourced from PubChem (CID 67943288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).