ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate

C22H25ClN4O5 — CID 71554563

IUPACethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C/c2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cc1Cl
InChIInChI=1S/C22H25ClN4O5/c1-5-26-20-19(21(29)27(6-2)22(26)30)25(4)17(24-20)11-9-14-8-10-16(15(23)12-14)32-13-18(28)31-7-3/h8-12H,5-7,13H2,1-4H3/b11-9+
InChIKeyKPHORJOUIMTKOU-PKNBQFBNSA-N
MW460.92 g/mol
LogP2.70
Rot. Bonds8

About ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate

ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate (PubChem CID 71554563) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
PubChem CID71554563
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Nameethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C/c2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cc1Cl
InChIInChI=1S/C22H25ClN4O5/c1-5-26-20-19(21(29)27(6-2)22(26)30)25(4)17(24-20)11-9-14-8-10-16(15(23)12-14)32-13-18(28)31-7-3/h8-12H,5-7,13H2,1-4H3/b11-9+
InChIKeyKPHORJOUIMTKOU-PKNBQFBNSA-N
XLogP2.70
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate with MolForge

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Related Compounds

2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
CID 142762774
2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123181278
8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 175006943
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 175097502
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074188
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931
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
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate (CID 71554563) is ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C/c2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate?
The InChIKey is KPHORJOUIMTKOU-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-5-26-20-19(21(29)27(6-2)22(26)30)25(4)17(24-20)11-9-14-8-10-16(15(23)12-14)32-13-18(28)31-7-3/h8-12H,5-7,13H2,1-4H3/b11-9+.
What are the key properties of ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate?
ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate has a molecular weight of 460.92 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate is sourced from PubChem (CID 71554563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).