bis(3-prop-2-enylphenol);zirconium(2+);dichloride

C18H20Cl2O2Zr — CID 174381876

IUPACbis(3-prop-2-enylphenol);zirconium(2+);dichloride
SMILESC=CCc1cccc(O)c1.C=CCc1cccc(O)c1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C9H10O.2ClH.Zr/c2*1-2-4-8-5-3-6-9(10)7-8;;;/h2*2-3,5-7,10H,1,4H2;2*1H;/q;;;;+2/p-2
InChIKeyMTZDHKDGCKRXLV-UHFFFAOYSA-L
MW430.49 g/mol
LogP-1.75
Rot. Bonds4

About bis(3-prop-2-enylphenol);zirconium(2+);dichloride

bis(3-prop-2-enylphenol);zirconium(2+);dichloride (PubChem CID 174381876) has the molecular formula C18H20Cl2O2Zr and a molecular weight of 430.49 g/mol. Its IUPAC name is bis(3-prop-2-enylphenol);zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(3-prop-2-enylphenol);zirconium(2+);dichloride
PubChem CID174381876
Molecular FormulaC18H20Cl2O2Zr
Molecular Weight430.49 g/mol
Exact Mass427.99
IUPAC Namebis(3-prop-2-enylphenol);zirconium(2+);dichloride
SMILESC=CCc1cccc(O)c1.C=CCc1cccc(O)c1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C9H10O.2ClH.Zr/c2*1-2-4-8-5-3-6-9(10)7-8;;;/h2*2-3,5-7,10H,1,4H2;2*1H;/q;;;;+2/p-2
InChIKeyMTZDHKDGCKRXLV-UHFFFAOYSA-L
XLogP-1.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(3-prop-2-enylphenol);zirconium(2+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxyphenyl)ethanethial
CID 54574917
2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol
CID 161146709
2-(3-prop-2-enylphenyl)phenol
CID 174695353
3-(2-hydroxyprop-2-enyl)phenol
CID 89392909
3-(3-iminopropyl)phenol
CID 142028665
ethane;2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
CID 159824823
prop-2-enylbenzene
CID 159998516
(3-hydroxyphenyl)methyl-methylazanium
CID 42282016
3-[2-[4-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]phenyl]ethyl]phenol
CID 172870683
1-prop-2-enoxy-3-prop-2-enylbenzene
CID 67362226
benzene-1,3-diol;tris(yttrium)
CID 23386139
CID 173215164
CID 173215164

Frequently Asked Questions

What is the IUPAC name of bis(3-prop-2-enylphenol);zirconium(2+);dichloride?
The IUPAC name of bis(3-prop-2-enylphenol);zirconium(2+);dichloride (CID 174381876) is bis(3-prop-2-enylphenol);zirconium(2+);dichloride.
What is the SMILES notation for bis(3-prop-2-enylphenol);zirconium(2+);dichloride?
The canonical SMILES for bis(3-prop-2-enylphenol);zirconium(2+);dichloride is C=CCc1cccc(O)c1.C=CCc1cccc(O)c1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of bis(3-prop-2-enylphenol);zirconium(2+);dichloride?
The InChIKey is MTZDHKDGCKRXLV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O.2ClH.Zr/c2*1-2-4-8-5-3-6-9(10)7-8;;;/h2*2-3,5-7,10H,1,4H2;2*1H;/q;;;;+2/p-2.
What are the key properties of bis(3-prop-2-enylphenol);zirconium(2+);dichloride?
bis(3-prop-2-enylphenol);zirconium(2+);dichloride has a molecular weight of 430.49 g/mol, XLogP of -1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-prop-2-enylphenol);zirconium(2+);dichloride is sourced from PubChem (CID 174381876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).