3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate

C23H22N4O4 — CID 42984471

IUPAC3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
SMILESCn1cnc2c1c(=O)n(CCCOC(=O)c1ccc(-c3ccccc3)cc1)c(=O)n2C
InChIInChI=1S/C23H22N4O4/c1-25-15-24-20-19(25)21(28)27(23(30)26(20)2)13-6-14-31-22(29)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-12,15H,6,13-14H2,1-2H3
InChIKeyJIEHRJLVNFKHFA-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.35
Rot. Bonds6

About 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate (PubChem CID 42984471) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate.

Molecular Properties

Compound Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
PubChem CID42984471
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
SMILESCn1cnc2c1c(=O)n(CCCOC(=O)c1ccc(-c3ccccc3)cc1)c(=O)n2C
InChIInChI=1S/C23H22N4O4/c1-25-15-24-20-19(25)21(28)27(23(30)26(20)2)13-6-14-31-22(29)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-12,15H,6,13-14H2,1-2H3
InChIKeyJIEHRJLVNFKHFA-UHFFFAOYSA-N
XLogP2.35
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.35
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

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate
CID 18085231
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,5-dimethylbenzoate
CID 18085225
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
CID 8764103
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
CID 23519623
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
CID 8911675
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 18776400
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 168957609

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate?
The IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate (CID 42984471) is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate.
What is the SMILES notation for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate?
The canonical SMILES for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate is Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccc(-c3ccccc3)cc1)c(=O)n2C.
What is the InChIKey of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate?
The InChIKey is JIEHRJLVNFKHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-25-15-24-20-19(25)21(28)27(23(30)26(20)2)13-6-14-31-22(29)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-12,15H,6,13-14H2,1-2H3.
What are the key properties of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate?
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate has a molecular weight of 418.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate is sourced from PubChem (CID 42984471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).