[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate

C22H26N4O5 — CID 54445918

IUPAC[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(C=Cc2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cc1OC
InChIInChI=1S/C22H26N4O5/c1-6-18(27)31-15-11-9-14(13-16(15)30-5)10-12-17-23-20-19(24(17)4)21(28)26(8-3)22(29)25(20)7-2/h9-13H,6-8H2,1-5H3
InChIKeyWRMODMAYEWGJTP-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.43
Rot. Bonds7

About [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate

[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate (PubChem CID 54445918) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
PubChem CID54445918
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(C=Cc2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cc1OC
InChIInChI=1S/C22H26N4O5/c1-6-18(27)31-15-11-9-14(13-16(15)30-5)10-12-17-23-20-19(24(17)4)21(28)26(8-3)22(29)25(20)7-2/h9-13H,6-8H2,1-5H3
InChIKeyWRMODMAYEWGJTP-UHFFFAOYSA-N
XLogP2.43
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123181278
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethenyl-3-ethyl-7-methylpurine-2,6-dione
CID 59384162
2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 171148348
2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 146071433
2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
CID 142762774
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione;ethene;3-ethyl-8-[(E)-2-(3-methoxy-4-methylphenyl)ethenyl]-1,7-dimethylpurine-2,6-dione
CID 159856248
ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
CID 71554563
[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate
CID 54536317
2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 142762775

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate?
The IUPAC name of [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate (CID 54445918) is [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate.
What is the SMILES notation for [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate?
The canonical SMILES for [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate is CCC(=O)Oc1ccc(C=Cc2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cc1OC.
What is the InChIKey of [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate?
The InChIKey is WRMODMAYEWGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-6-18(27)31-15-11-9-14(13-16(15)30-5)10-12-17-23-20-19(24(17)4)21(28)26(8-3)22(29)25(20)7-2/h9-13H,6-8H2,1-5H3.
What are the key properties of [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate?
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate has a molecular weight of 426.47 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate is sourced from PubChem (CID 54445918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).