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

C20H21ClN4O5 — CID 142762774

IUPAC2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OCC(=O)O)c(Cl)c3)n2C)n(CC)c1=O
InChIInChI=1S/C20H21ClN4O5/c1-4-24-18-17(19(28)25(5-2)20(24)29)23(3)15(22-18)9-7-12-6-8-14(13(21)10-12)30-11-16(26)27/h6-10H,4-5,11H2,1-3H3,(H,26,27)/b9-7+
InChIKeyNIQGJONBAHWZNU-VQHVLOKHSA-N
MW432.86 g/mol
LogP2.22
Rot. Bonds7

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

2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid (PubChem CID 142762774) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
PubChem CID142762774
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OCC(=O)O)c(Cl)c3)n2C)n(CC)c1=O
InChIInChI=1S/C20H21ClN4O5/c1-4-24-18-17(19(28)25(5-2)20(24)29)23(3)15(22-18)9-7-12-6-8-14(13(21)10-12)30-11-16(26)27/h6-10H,4-5,11H2,1-3H3,(H,26,27)/b9-7+
InChIKeyNIQGJONBAHWZNU-VQHVLOKHSA-N
XLogP2.22
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
CID 71554563
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
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
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
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
8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 175097502

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid (CID 142762774) is 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid is CCn1c(=O)c2c(nc(/C=C/c3ccc(OCC(=O)O)c(Cl)c3)n2C)n(CC)c1=O.
What is the InChIKey of 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid?
The InChIKey is NIQGJONBAHWZNU-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c1-4-24-18-17(19(28)25(5-2)20(24)29)23(3)15(22-18)9-7-12-6-8-14(13(21)10-12)30-11-16(26)27/h6-10H,4-5,11H2,1-3H3,(H,26,27)/b9-7+.
What are the key properties of 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid?
2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid has a molecular weight of 432.86 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 142762774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).