zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate

C36H32N2O8Zn — CID 71477488

IUPACzinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate
SMILESO.O.O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[Zn+2]
InChIInChI=1S/2C18H15NO3.2H2O.Zn/c2*20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;;;/h2*1-10H,11-12H2,(H,20,21);2*1H2;/q;;;;+2/p-2
InChIKeyPFYOIRTXZDYKDC-UHFFFAOYSA-L
MW686.05 g/mol
LogP3.73
Rot. Bonds10

About zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate

zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate (PubChem CID 71477488) has the molecular formula C36H32N2O8Zn and a molecular weight of 686.05 g/mol. Its IUPAC name is zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate.

Molecular Properties

Compound Namezinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate
PubChem CID71477488
Molecular FormulaC36H32N2O8Zn
Molecular Weight686.05 g/mol
Exact Mass684.15
IUPAC Namezinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate
SMILESO.O.O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[Zn+2]
InChIInChI=1S/2C18H15NO3.2H2O.Zn/c2*20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;;;/h2*1-10H,11-12H2,(H,20,21);2*1H2;/q;;;;+2/p-2
InChIKeyPFYOIRTXZDYKDC-UHFFFAOYSA-L
XLogP3.73
TPSA195.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.05
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
CID 4614
4-(4,5-diphenyl-1,3-oxazol-2-yl)butan-2-one;ethane
CID 144634986
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine
CID 139201878
6-(4,5-diphenyl-1,3-oxazol-2-yl)-4-oxohexanoic acid
CID 157423218
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxybenzoic acid
CID 174802507
3-[5-(3,5-difluorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid
CID 164621381
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 175600148
3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 4904052
3-[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid
CID 164615357
methyl 3-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoate
CID 11948196
4-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid
CID 11947956
ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate
CID 19698612

Frequently Asked Questions

What is the IUPAC name of zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate?
The IUPAC name of zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate (CID 71477488) is zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate.
What is the SMILES notation for zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate?
The canonical SMILES for zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate is O.O.O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[Zn+2].
What is the InChIKey of zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate?
The InChIKey is PFYOIRTXZDYKDC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15NO3.2H2O.Zn/c2*20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;;;/h2*1-10H,11-12H2,(H,20,21);2*1H2;/q;;;;+2/p-2.
What are the key properties of zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate?
zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate has a molecular weight of 686.05 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate is sourced from PubChem (CID 71477488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).