zinc bis(4-benzyl-2-carboxyphenolate)

C28H22O6Zn — CID 70522720

IUPACzinc bis(4-benzyl-2-carboxyphenolate)
SMILESO=C(O)c1cc(Cc2ccccc2)ccc1[O-].O=C(O)c1cc(Cc2ccccc2)ccc1[O-].[Zn+2]
InChIInChI=1S/2C14H12O3.Zn/c2*15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10;/h2*1-7,9,15H,8H2,(H,16,17);/q;;+2/p-2
InChIKeyGZOYSDKPMORIAY-UHFFFAOYSA-L
MW519.87 g/mol
LogP4.10
Rot. Bonds6

About zinc bis(4-benzyl-2-carboxyphenolate)

zinc bis(4-benzyl-2-carboxyphenolate) (PubChem CID 70522720) has the molecular formula C28H22O6Zn and a molecular weight of 519.87 g/mol. Its IUPAC name is zinc bis(4-benzyl-2-carboxyphenolate).

Molecular Properties

Compound Namezinc bis(4-benzyl-2-carboxyphenolate)
PubChem CID70522720
Molecular FormulaC28H22O6Zn
Molecular Weight519.87 g/mol
Exact Mass518.07
IUPAC Namezinc bis(4-benzyl-2-carboxyphenolate)
SMILESO=C(O)c1cc(Cc2ccccc2)ccc1[O-].O=C(O)c1cc(Cc2ccccc2)ccc1[O-].[Zn+2]
InChIInChI=1S/2C14H12O3.Zn/c2*15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10;/h2*1-7,9,15H,8H2,(H,16,17);/q;;+2/p-2
InChIKeyGZOYSDKPMORIAY-UHFFFAOYSA-L
XLogP4.10
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis(4-benzyl-2-carboxyphenolate)?
The IUPAC name of zinc bis(4-benzyl-2-carboxyphenolate) (CID 70522720) is zinc bis(4-benzyl-2-carboxyphenolate).
What is the SMILES notation for zinc bis(4-benzyl-2-carboxyphenolate)?
The canonical SMILES for zinc bis(4-benzyl-2-carboxyphenolate) is O=C(O)c1cc(Cc2ccccc2)ccc1[O-].O=C(O)c1cc(Cc2ccccc2)ccc1[O-].[Zn+2].
What is the InChIKey of zinc bis(4-benzyl-2-carboxyphenolate)?
The InChIKey is GZOYSDKPMORIAY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H12O3.Zn/c2*15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10;/h2*1-7,9,15H,8H2,(H,16,17);/q;;+2/p-2.
What are the key properties of zinc bis(4-benzyl-2-carboxyphenolate)?
zinc bis(4-benzyl-2-carboxyphenolate) has a molecular weight of 519.87 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-benzyl-2-carboxyphenolate) is sourced from PubChem (CID 70522720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).