zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)

C32H32N2O4Zn — CID 139136381

IUPACzinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)
SMILESCOc1ccc([C@@H](C)/N=C/c2ccccc2[O-])cc1.COc1ccc([C@@H](C)/N=C/c2ccccc2[O-])cc1.[Zn+2]
InChIInChI=1S/2C16H17NO2.Zn/c2*1-12(13-7-9-15(19-2)10-8-13)17-11-14-5-3-4-6-16(14)18;/h2*3-12,18H,1-2H3;/q;;+2/p-2/b2*17-11+;/t2*12-;/m11./s1
InChIKeyJVKXBXXCUBFHIH-HHXCVRCYSA-L
MW574.01 g/mol
LogP5.90
Rot. Bonds8

About zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)

zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate) (PubChem CID 139136381) has the molecular formula C32H32N2O4Zn and a molecular weight of 574.01 g/mol. Its IUPAC name is zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate).

Molecular Properties

Compound Namezinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)
PubChem CID139136381
Molecular FormulaC32H32N2O4Zn
Molecular Weight574.01 g/mol
Exact Mass572.17
IUPAC Namezinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)
SMILESCOc1ccc([C@@H](C)/N=C/c2ccccc2[O-])cc1.COc1ccc([C@@H](C)/N=C/c2ccccc2[O-])cc1.[Zn+2]
InChIInChI=1S/2C16H17NO2.Zn/c2*1-12(13-7-9-15(19-2)10-8-13)17-11-14-5-3-4-6-16(14)18;/h2*3-12,18H,1-2H3;/q;;+2/p-2/b2*17-11+;/t2*12-;/m11./s1
InChIKeyJVKXBXXCUBFHIH-HHXCVRCYSA-L
XLogP5.90
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.01
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)?
The IUPAC name of zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate) (CID 139136381) is zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate).
What is the SMILES notation for zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)?
The canonical SMILES for zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate) is COc1ccc([C@@H](C)/N=C/c2ccccc2[O-])cc1.COc1ccc([C@@H](C)/N=C/c2ccccc2[O-])cc1.[Zn+2].
What is the InChIKey of zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)?
The InChIKey is JVKXBXXCUBFHIH-HHXCVRCYSA-L. The full InChI is InChI=1S/2C16H17NO2.Zn/c2*1-12(13-7-9-15(19-2)10-8-13)17-11-14-5-3-4-6-16(14)18;/h2*3-12,18H,1-2H3;/q;;+2/p-2/b2*17-11+;/t2*12-;/m11./s1.
What are the key properties of zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)?
zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate) has a molecular weight of 574.01 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate) is sourced from PubChem (CID 139136381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).