methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate

C20H24N4O4 — CID 143113072

IUPACmethyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate
SMILESCCCCOc1nc(C)c2ncn(CCOc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C20H24N4O4/c1-4-5-11-28-20-22-14(2)17-18(23-20)24(13-21-17)10-12-27-16-8-6-15(7-9-16)19(25)26-3/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyZULFACZXMKXGSK-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.18
Rot. Bonds9

About methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate

methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate (PubChem CID 143113072) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate
PubChem CID143113072
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namemethyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate
SMILESCCCCOc1nc(C)c2ncn(CCOc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C20H24N4O4/c1-4-5-11-28-20-22-14(2)17-18(23-20)24(13-21-17)10-12-27-16-8-6-15(7-9-16)19(25)26-3/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyZULFACZXMKXGSK-UHFFFAOYSA-N
XLogP3.18
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-1-[2-(4-methoxycarbonylphenoxy)ethyl]imidazole-4-carboxylate
CID 135923786
2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
CID 23158497
(4-methoxycarbonylphenyl) 4-butoxybenzoate
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methyl 4-dec-4-enoxybenzoate
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CID 21182349
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
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methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate (CID 143113072) is methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate is CCCCOc1nc(C)c2ncn(CCOc3ccc(C(=O)OC)cc3)c2n1.
What is the InChIKey of methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate?
The InChIKey is ZULFACZXMKXGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-5-11-28-20-22-14(2)17-18(23-20)24(13-21-17)10-12-27-16-8-6-15(7-9-16)19(25)26-3/h6-9,13H,4-5,10-12H2,1-3H3.
What are the key properties of methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate?
methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate has a molecular weight of 384.44 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate is sourced from PubChem (CID 143113072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).