benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc

C46H62Cl2O9Zn — CID 157072600

IUPACbenzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)c2cc(O)cc(O)c2)cc(C(C)(C)C)c1O.Cl[Zn]Cl.Oc1cccc(O)c1
InChIInChI=1S/C23H30O4.C17H26O3.C6H6O2.2ClH.Zn/c1-22(2,3)18-9-14(10-19(21(18)27)23(4,5)6)7-8-20(26)15-11-16(24)13-17(25)12-15;1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;7-5-2-1-3-6(8)4-5;;;/h9-13,24-25,27H,7-8H2,1-6H3;9-10,20H,7-8H2,1-6H3,(H,18,19);1-4,7-8H;2*1H;/q;;;;;+2/p-2
InChIKeyACPJBPOYWIYFSE-UHFFFAOYSA-L
MW895.29 g/mol
LogP11.69
Rot. Bonds7

About benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc

benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc (PubChem CID 157072600) has the molecular formula C46H62Cl2O9Zn and a molecular weight of 895.29 g/mol. Its IUPAC name is benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc.

Molecular Properties

Compound Namebenzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc
PubChem CID157072600
Molecular FormulaC46H62Cl2O9Zn
Molecular Weight895.29 g/mol
Exact Mass892.31
IUPAC Namebenzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)c2cc(O)cc(O)c2)cc(C(C)(C)C)c1O.Cl[Zn]Cl.Oc1cccc(O)c1
InChIInChI=1S/C23H30O4.C17H26O3.C6H6O2.2ClH.Zn/c1-22(2,3)18-9-14(10-19(21(18)27)23(4,5)6)7-8-20(26)15-11-16(24)13-17(25)12-15;1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;7-5-2-1-3-6(8)4-5;;;/h9-13,24-25,27H,7-8H2,1-6H3;9-10,20H,7-8H2,1-6H3,(H,18,19);1-4,7-8H;2*1H;/q;;;;;+2/p-2
InChIKeyACPJBPOYWIYFSE-UHFFFAOYSA-L
XLogP11.69
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.29
LogP ≤ 511.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc?
The IUPAC name of benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc (CID 157072600) is benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc.
What is the SMILES notation for benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc?
The canonical SMILES for benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc is CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)c2cc(O)cc(O)c2)cc(C(C)(C)C)c1O.Cl[Zn]Cl.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc?
The InChIKey is ACPJBPOYWIYFSE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H30O4.C17H26O3.C6H6O2.2ClH.Zn/c1-22(2,3)18-9-14(10-19(21(18)27)23(4,5)6)7-8-20(26)15-11-16(24)13-17(25)12-15;1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;7-5-2-1-3-6(8)4-5;;;/h9-13,24-25,27H,7-8H2,1-6H3;9-10,20H,7-8H2,1-6H3,(H,18,19);1-4,7-8H;2*1H;/q;;;;;+2/p-2.
What are the key properties of benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc?
benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc has a molecular weight of 895.29 g/mol, XLogP of 11.69, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3,5-dihydroxyphenyl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;dichlorozinc is sourced from PubChem (CID 157072600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).