8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

C16H15ClN4O3 — CID 1220402

IUPAC8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H15ClN4O3/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-11-8-6-5-7-10(11)17/h4-8H,1,9H2,2-3H3
InChIKeyXGXZDCKHKKSXEJ-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.07
Rot. Bonds4

About 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 1220402) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
PubChem CID1220402
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H15ClN4O3/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-11-8-6-5-7-10(11)17/h4-8H,1,9H2,2-3H3
InChIKeyXGXZDCKHKKSXEJ-UHFFFAOYSA-N
XLogP2.07
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (CID 1220402) is 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is XGXZDCKHKKSXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-11-8-6-5-7-10(11)17/h4-8H,1,9H2,2-3H3.
What are the key properties of 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 346.77 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 1220402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).