methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate

C23H30N4O5 — CID 4236224

IUPACmethyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate
SMILESCCCCCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H30N4O5/c1-5-6-7-8-9-10-15-27-18-19(25(2)23(30)26(3)20(18)28)24-22(27)32-17-13-11-16(12-14-17)21(29)31-4/h11-14H,5-10,15H2,1-4H3
InChIKeyAWZCGDAXCQMINQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.37
Rot. Bonds10

About methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate

methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate (PubChem CID 4236224) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate
PubChem CID4236224
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Namemethyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate
SMILESCCCCCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H30N4O5/c1-5-6-7-8-9-10-15-27-18-19(25(2)23(30)26(3)20(18)28)24-22(27)32-17-13-11-16(12-14-17)21(29)31-4/h11-14H,5-10,15H2,1-4H3
InChIKeyAWZCGDAXCQMINQ-UHFFFAOYSA-N
XLogP3.37
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 4607938
7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3389763
4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde
CID 162654602
4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide
CID 121370444
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178461
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate?
The IUPAC name of methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate (CID 4236224) is methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate?
The canonical SMILES for methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate is CCCCCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate?
The InChIKey is AWZCGDAXCQMINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-5-6-7-8-9-10-15-27-18-19(25(2)23(30)26(3)20(18)28)24-22(27)32-17-13-11-16(12-14-17)21(29)31-4/h11-14H,5-10,15H2,1-4H3.
What are the key properties of methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate?
methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate has a molecular weight of 442.52 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate is sourced from PubChem (CID 4236224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).