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

C17H16ClFN4O4 — CID 8764103

IUPAC3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
SMILESCn1cnc2c1c(=O)n(CCCOC(=O)c1ccc(F)cc1Cl)c(=O)n2C
InChIInChI=1S/C17H16ClFN4O4/c1-21-9-20-14-13(21)15(24)23(17(26)22(14)2)6-3-7-27-16(25)11-5-4-10(19)8-12(11)18/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyDFNIFZMVJXHRTQ-UHFFFAOYSA-N
MW394.79 g/mol
LogP1.47
Rot. Bonds5

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

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate (PubChem CID 8764103) has the molecular formula C17H16ClFN4O4 and a molecular weight of 394.79 g/mol. Its IUPAC name is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
PubChem CID8764103
Molecular FormulaC17H16ClFN4O4
Molecular Weight394.79 g/mol
Exact Mass394.08
IUPAC Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
SMILESCn1cnc2c1c(=O)n(CCCOC(=O)c1ccc(F)cc1Cl)c(=O)n2C
InChIInChI=1S/C17H16ClFN4O4/c1-21-9-20-14-13(21)15(24)23(17(26)22(14)2)6-3-7-27-16(25)11-5-4-10(19)8-12(11)18/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyDFNIFZMVJXHRTQ-UHFFFAOYSA-N
XLogP1.47
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 51.47
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 2,5-dimethylbenzoate
CID 18085225
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 18776400
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
CID 8911675
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
CID 129249436
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate?
The IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate (CID 8764103) is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate is Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccc(F)cc1Cl)c(=O)n2C.
What is the InChIKey of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate?
The InChIKey is DFNIFZMVJXHRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O4/c1-21-9-20-14-13(21)15(24)23(17(26)22(14)2)6-3-7-27-16(25)11-5-4-10(19)8-12(11)18/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate?
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate has a molecular weight of 394.79 g/mol, XLogP of 1.47, 5 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 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 8764103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).