bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium

C20H28O4Zr — CID 158294548

IUPACbis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
SMILESCC(C)(C)Oc1ccc(O)cc1.CC(C)(C)Oc1ccc(O)cc1.[Zr]
InChIInChI=1S/2C10H14O2.Zr/c2*1-10(2,3)12-9-6-4-8(11)5-7-9;/h2*4-7,11H,1-3H3;
InChIKeyWSMLTTSGAMTVRB-UHFFFAOYSA-N
MW423.66 g/mol
LogP5.14
Rot. Bonds2

About bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium

bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium (PubChem CID 158294548) has the molecular formula C20H28O4Zr and a molecular weight of 423.66 g/mol. Its IUPAC name is bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium.

Molecular Properties

Compound Namebis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
PubChem CID158294548
Molecular FormulaC20H28O4Zr
Molecular Weight423.66 g/mol
Exact Mass422.10
IUPAC Namebis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
SMILESCC(C)(C)Oc1ccc(O)cc1.CC(C)(C)Oc1ccc(O)cc1.[Zr]
InChIInChI=1S/2C10H14O2.Zr/c2*1-10(2,3)12-9-6-4-8(11)5-7-9;/h2*4-7,11H,1-3H3;
InChIKeyWSMLTTSGAMTVRB-UHFFFAOYSA-N
XLogP5.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.66
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
2-[(2-methylpropan-2-yl)oxy]phenol;4-[(2-methylpropan-2-yl)oxy]phenol
CID 137362821
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
4-(1-hydroxy-2-methylpropan-2-yl)oxyphenol
CID 67201302
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]phosphane;hydrochloride
CID 67297823
1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
CID 58750857
4-(trichloromethoxy)phenol
CID 21200770
1-[(2-methylpropan-2-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzene
CID 126746102
tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide
CID 140853647
4-hydroxy-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzamide
CID 110509442
2-(4-hydroxyphenoxy)-N,2-dimethylpropanamide
CID 69040268

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium?
The IUPAC name of bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium (CID 158294548) is bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium.
What is the SMILES notation for bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium?
The canonical SMILES for bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium is CC(C)(C)Oc1ccc(O)cc1.CC(C)(C)Oc1ccc(O)cc1.[Zr].
What is the InChIKey of bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium?
The InChIKey is WSMLTTSGAMTVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O2.Zr/c2*1-10(2,3)12-9-6-4-8(11)5-7-9;/h2*4-7,11H,1-3H3;.
What are the key properties of bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium?
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium has a molecular weight of 423.66 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium is sourced from PubChem (CID 158294548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).