ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate

C16H15ClN4O3 — CID 102219136

IUPACethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc3c(Cl)ncnc3n2COC)cc1
InChIInChI=1S/C16H15ClN4O3/c1-3-24-16(22)11-6-4-10(5-7-11)14-20-12-13(17)18-8-19-15(12)21(14)9-23-2/h4-8H,3,9H2,1-2H3
InChIKeyCYVHZOSPLSVBIC-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.93
Rot. Bonds5

About ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate

ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate (PubChem CID 102219136) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate
PubChem CID102219136
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Nameethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc3c(Cl)ncnc3n2COC)cc1
InChIInChI=1S/C16H15ClN4O3/c1-3-24-16(22)11-6-4-10(5-7-11)14-20-12-13(17)18-8-19-15(12)21(14)9-23-2/h4-8H,3,9H2,1-2H3
InChIKeyCYVHZOSPLSVBIC-UHFFFAOYSA-N
XLogP2.93
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate?
The IUPAC name of ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate (CID 102219136) is ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate?
The canonical SMILES for ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate is CCOC(=O)c1ccc(-c2nc3c(Cl)ncnc3n2COC)cc1.
What is the InChIKey of ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate?
The InChIKey is CYVHZOSPLSVBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-3-24-16(22)11-6-4-10(5-7-11)14-20-12-13(17)18-8-19-15(12)21(14)9-23-2/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate?
ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate has a molecular weight of 346.77 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-chloro-9-(methoxymethyl)purin-8-yl]benzoate is sourced from PubChem (CID 102219136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).