(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate

C23H30N4O5 — CID 46605878

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCCOc1ccc(C)cc1)n2CC
InChIInChI=1S/C23H30N4O5/c1-4-6-13-27-21-20(22(29)25-23(27)30)26(5-2)18(24-21)15-32-19(28)8-7-14-31-17-11-9-16(3)10-12-17/h9-12H,4-8,13-15H2,1-3H3,(H,25,29,30)
InChIKeyMUFLHYAEWKIRCY-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.92
Rot. Bonds11

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate (PubChem CID 46605878) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
PubChem CID46605878
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCCOc1ccc(C)cc1)n2CC
InChIInChI=1S/C23H30N4O5/c1-4-6-13-27-21-20(22(29)25-23(27)30)26(5-2)18(24-21)15-32-19(28)8-7-14-31-17-11-9-16(3)10-12-17/h9-12H,4-8,13-15H2,1-3H3,(H,25,29,30)
InChIKeyMUFLHYAEWKIRCY-UHFFFAOYSA-N
XLogP2.92
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401008
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471308
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449200
5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid
CID 158494327

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate (CID 46605878) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCCOc1ccc(C)cc1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate?
The InChIKey is MUFLHYAEWKIRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-4-6-13-27-21-20(22(29)25-23(27)30)26(5-2)18(24-21)15-32-19(28)8-7-14-31-17-11-9-16(3)10-12-17/h9-12H,4-8,13-15H2,1-3H3,(H,25,29,30).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate has a molecular weight of 442.52 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 46605878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).