zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)

C30H26O6Zn — CID 54721130

IUPACzinc bis(2-carboxy-4-(1-phenylethyl)phenolate)
SMILESCC(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.CC(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.[Zn+2]
InChIInChI=1S/2C15H14O3.Zn/c2*1-10(11-5-3-2-4-6-11)12-7-8-14(16)13(9-12)15(17)18;/h2*2-10,16H,1H3,(H,17,18);/q;;+2/p-2
InChIKeyUMWUCELIZLLMBW-UHFFFAOYSA-L
MW547.92 g/mol
LogP5.22
Rot. Bonds6

About zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)

zinc bis(2-carboxy-4-(1-phenylethyl)phenolate) (PubChem CID 54721130) has the molecular formula C30H26O6Zn and a molecular weight of 547.92 g/mol. Its IUPAC name is zinc bis(2-carboxy-4-(1-phenylethyl)phenolate).

Molecular Properties

Compound Namezinc bis(2-carboxy-4-(1-phenylethyl)phenolate)
PubChem CID54721130
Molecular FormulaC30H26O6Zn
Molecular Weight547.92 g/mol
Exact Mass546.10
IUPAC Namezinc bis(2-carboxy-4-(1-phenylethyl)phenolate)
SMILESCC(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.CC(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.[Zn+2]
InChIInChI=1S/2C15H14O3.Zn/c2*1-10(11-5-3-2-4-6-11)12-7-8-14(16)13(9-12)15(17)18;/h2*2-10,16H,1H3,(H,17,18);/q;;+2/p-2
InChIKeyUMWUCELIZLLMBW-UHFFFAOYSA-L
XLogP5.22
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-carboxy-4-(1-phenylethyl)phenolate
CID 54708045
zinc bis(4-benzhydryl-2-carboxyphenolate)
CID 70595739
2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
CID 173457169
5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid
CID 151769590
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
2-hydroxy-5-(1-phenylethyl)-3-(2-phenylpropan-2-yl)benzoic acid
CID 19770533
zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)
CID 70523345
2-hydroxy-3-[1-[4-(1-phenylethyl)phenyl]ethyl]benzoic acid
CID 19033709
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)?
The IUPAC name of zinc bis(2-carboxy-4-(1-phenylethyl)phenolate) (CID 54721130) is zinc bis(2-carboxy-4-(1-phenylethyl)phenolate).
What is the SMILES notation for zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)?
The canonical SMILES for zinc bis(2-carboxy-4-(1-phenylethyl)phenolate) is CC(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.CC(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.[Zn+2].
What is the InChIKey of zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)?
The InChIKey is UMWUCELIZLLMBW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H14O3.Zn/c2*1-10(11-5-3-2-4-6-11)12-7-8-14(16)13(9-12)15(17)18;/h2*2-10,16H,1H3,(H,17,18);/q;;+2/p-2.
What are the key properties of zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)?
zinc bis(2-carboxy-4-(1-phenylethyl)phenolate) has a molecular weight of 547.92 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-carboxy-4-(1-phenylethyl)phenolate) is sourced from PubChem (CID 54721130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).