bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione)

C48H52N8O10 — CID 139197631

IUPACbis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione)
SMILESCOc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/2C16H16O3.2C8H10N4O2/c2*1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12;2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2*3-11,17H,1-2H3;2*4H,1-3H3/b2*4-3+;;
InChIKeyLAYFWVACSHTQSO-XHTSQIMGSA-N
MW900.99 g/mol
LogP5.10
Rot. Bonds8

About bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione)

bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione) (PubChem CID 139197631) has the molecular formula C48H52N8O10 and a molecular weight of 900.99 g/mol. Its IUPAC name is bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione).

Molecular Properties

Compound Namebis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione)
PubChem CID139197631
Molecular FormulaC48H52N8O10
Molecular Weight900.99 g/mol
Exact Mass900.38
IUPAC Namebis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione)
SMILESCOc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/2C16H16O3.2C8H10N4O2/c2*1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12;2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2*3-11,17H,1-2H3;2*4H,1-3H3/b2*4-3+;;
InChIKeyLAYFWVACSHTQSO-XHTSQIMGSA-N
XLogP5.10
TPSA201.02 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.99
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

Purin-2,6-dione, 1,3,7-trimethyl-8-[2-[3,5-dimethoxyphenyl]ethenyl]-
CID 5379389
Purin-2,6-dione, 1,3,7-trimethyl-8-[2-[4-hydroxy-3,5-dimethoxyphen]ethenyl]-
CID 135512016
8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 56666074
7-(3-methoxybenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1227355
8-Bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethyl)phenol
CID 157853013
8-Bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol
CID 157857645
7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane
CID 158154125
7-Benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol
CID 158179457
7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;methane
CID 159276343
7-[[4-(Chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride
CID 159505538
7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
CID 160832727
7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 161043803

Frequently Asked Questions

What is the IUPAC name of bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione)?
The IUPAC name of bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione) (CID 139197631) is bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione).
What is the SMILES notation for bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione)?
The canonical SMILES for bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione) is COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione)?
The InChIKey is LAYFWVACSHTQSO-XHTSQIMGSA-N. The full InChI is InChI=1S/2C16H16O3.2C8H10N4O2/c2*1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12;2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2*3-11,17H,1-2H3;2*4H,1-3H3/b2*4-3+;;.
What are the key properties of bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione)?
bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione) has a molecular weight of 900.99 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);bis(1,3,7-trimethylpurine-2,6-dione) is sourced from PubChem (CID 139197631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).