2-(7H-purin-2-ylmethoxy)ethyl benzoate

C15H14N4O3 — CID 154224855

IUPAC2-(7H-purin-2-ylmethoxy)ethyl benzoate
SMILESO=C(OCCOCc1ncc2[nH]cnc2n1)c1ccccc1
InChIInChI=1S/C15H14N4O3/c20-15(11-4-2-1-3-5-11)22-7-6-21-9-13-16-8-12-14(19-13)18-10-17-12/h1-5,8,10H,6-7,9H2,(H,16,17,18,19)
InChIKeySQDFPIZSEVKOHD-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.73
Rot. Bonds6

About 2-(7H-purin-2-ylmethoxy)ethyl benzoate

2-(7H-purin-2-ylmethoxy)ethyl benzoate (PubChem CID 154224855) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(7H-purin-2-ylmethoxy)ethyl benzoate.

Molecular Properties

Compound Name2-(7H-purin-2-ylmethoxy)ethyl benzoate
PubChem CID154224855
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name2-(7H-purin-2-ylmethoxy)ethyl benzoate
SMILESO=C(OCCOCc1ncc2[nH]cnc2n1)c1ccccc1
InChIInChI=1S/C15H14N4O3/c20-15(11-4-2-1-3-5-11)22-7-6-21-9-13-16-8-12-14(19-13)18-10-17-12/h1-5,8,10H,6-7,9H2,(H,16,17,18,19)
InChIKeySQDFPIZSEVKOHD-UHFFFAOYSA-N
XLogP1.73
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(7H-purin-2-ylmethoxy)ethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
2-benzoyloxyethyl benzoate;ethene
CID 67969171
ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate
CID 87885359
7H-purin-6-ylmethyl benzoate
CID 11288261
9H-fluoren-9-ylmethyl 7H-purine-2-carboxylate
CID 140977622
3-benzoyloxypropanoic acid
CID 21263483
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
2-nonoxyethyl benzoate
CID 140608587
2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride
CID 67591450
butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 177060791

Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-2-ylmethoxy)ethyl benzoate?
The IUPAC name of 2-(7H-purin-2-ylmethoxy)ethyl benzoate (CID 154224855) is 2-(7H-purin-2-ylmethoxy)ethyl benzoate.
What is the SMILES notation for 2-(7H-purin-2-ylmethoxy)ethyl benzoate?
The canonical SMILES for 2-(7H-purin-2-ylmethoxy)ethyl benzoate is O=C(OCCOCc1ncc2[nH]cnc2n1)c1ccccc1.
What is the InChIKey of 2-(7H-purin-2-ylmethoxy)ethyl benzoate?
The InChIKey is SQDFPIZSEVKOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c20-15(11-4-2-1-3-5-11)22-7-6-21-9-13-16-8-12-14(19-13)18-10-17-12/h1-5,8,10H,6-7,9H2,(H,16,17,18,19).
What are the key properties of 2-(7H-purin-2-ylmethoxy)ethyl benzoate?
2-(7H-purin-2-ylmethoxy)ethyl benzoate has a molecular weight of 298.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-2-ylmethoxy)ethyl benzoate is sourced from PubChem (CID 154224855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).