methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate

C15H14N4O4 — CID 70490048

IUPACmethyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(OC)c(-c2nc3ncncc3[nH]2)c1
InChIInChI=1S/C15H14N4O4/c1-21-12-4-3-9(23-7-13(20)22-2)5-10(12)14-18-11-6-16-8-17-15(11)19-14/h3-6,8H,7H2,1-2H3,(H,16,17,18,19)
InChIKeyGXCULTWUWJQZHX-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.58
Rot. Bonds5

About methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate

methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate (PubChem CID 70490048) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate
PubChem CID70490048
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(OC)c(-c2nc3ncncc3[nH]2)c1
InChIInChI=1S/C15H14N4O4/c1-21-12-4-3-9(23-7-13(20)22-2)5-10(12)14-18-11-6-16-8-17-15(11)19-14/h3-6,8H,7H2,1-2H3,(H,16,17,18,19)
InChIKeyGXCULTWUWJQZHX-UHFFFAOYSA-N
XLogP1.58
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate (CID 70490048) is methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate is COC(=O)COc1ccc(OC)c(-c2nc3ncncc3[nH]2)c1.
What is the InChIKey of methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate?
The InChIKey is GXCULTWUWJQZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-21-12-4-3-9(23-7-13(20)22-2)5-10(12)14-18-11-6-16-8-17-15(11)19-14/h3-6,8H,7H2,1-2H3,(H,16,17,18,19).
What are the key properties of methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate?
methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate has a molecular weight of 314.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-3-(7H-purin-8-yl)phenoxy]acetate is sourced from PubChem (CID 70490048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).