8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione

C15H15ClN4O3 — CID 46232851

IUPAC8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C15H15ClN4O3/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3
InChIKeyXCVMGVIPMZLFEU-UHFFFAOYSA-N
MW334.76 g/mol
LogP1.20
Rot. Bonds3

About 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione

8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 46232851) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
PubChem CID46232851
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C15H15ClN4O3/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3
InChIKeyXCVMGVIPMZLFEU-UHFFFAOYSA-N
XLogP1.20
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(3-Chlorostyryl)caffeine
CID 5353365
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
8-Benzyloxycaffeine
CID 223566
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethyl-7-(111C)methylpurine-2,6-dione
CID 5462118
(E,E)-8-[4-(3-Chlorophenyl)butadien-1-yl]caffeine
CID 44579960
8-(3-Bromobenzyloxy)caffeine
CID 46232852
8-(3-Fluorobenzyloxy)caffeine
CID 46232853
8-[(3-Trifluoromethyl)benzyloxy]caffeine
CID 46232854
8-(3-Methylbenzyloxy)caffeine
CID 46232855
8-(13-Chlorostyryl) caffeine
CID 71717928
1,3,7-Trimethyl-8-(2-methylphenoxy)purine-2,6-dione
CID 706903
(E)-8-(3-Chlorostyryl)-1,3-diethyl-7-methylxanthine (6a)
CID 6448909

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione (CID 46232851) is 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(OCc3cccc(Cl)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is XCVMGVIPMZLFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3.
What are the key properties of 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 334.76 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chlorophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 46232851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).