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

C24H26N4O5 — CID 53311321

IUPAC4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H16O3.C8H10N4O2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h3-11,17H,1-2H3;4H,1-3H3/b4-3+;
InChIKeyBJOVZNLNOLOOIU-BJILWQEISA-N
MW450.50 g/mol
LogP2.55
Rot. Bonds4

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

4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione (PubChem CID 53311321) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione
PubChem CID53311321
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H16O3.C8H10N4O2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h3-11,17H,1-2H3;4H,1-3H3/b4-3+;
InChIKeyBJOVZNLNOLOOIU-BJILWQEISA-N
XLogP2.55
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
3,7-dihydro-1,3,7-trimethyl-8-((1E)-2-(3,4,5-trimethoxyphenyl)ethenyl)-1H-Purine-2,6-dione
CID 6445882
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-7-methyl-, (E)-
CID 6448862
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1)
CID 5379539
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 5379728
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448586
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-,(E)-
CID 6448587
1H-Purine-2,6-dione, 3,7-dihydro-1,3-di-2-propenyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448604
1H-Purine-2,6-dione, 3,7-dihydro-1,3-di-2-propenyl-7-methyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448605

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione (CID 53311321) is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione is COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is BJOVZNLNOLOOIU-BJILWQEISA-N. The full InChI is InChI=1S/C16H16O3.C8H10N4O2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h3-11,17H,1-2H3;4H,1-3H3/b4-3+;.
What are the key properties of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione?
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 450.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 53311321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).