8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C23H27ClN4O4 — CID 175006943

IUPAC8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC4CCOCC4)c(Cl)c3)n2C)n(CC)c1=O
InChIInChI=1S/C23H27ClN4O4/c1-4-27-21-20(22(29)28(5-2)23(27)30)26(3)19(25-21)9-7-15-6-8-18(17(24)14-15)32-16-10-12-31-13-11-16/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyGSKXEWFIUKPEMB-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.32
Rot. Bonds6

About 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 175006943) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID175006943
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC4CCOCC4)c(Cl)c3)n2C)n(CC)c1=O
InChIInChI=1S/C23H27ClN4O4/c1-4-27-21-20(22(29)28(5-2)23(27)30)26(3)19(25-21)9-7-15-6-8-18(17(24)14-15)32-16-10-12-31-13-11-16/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyGSKXEWFIUKPEMB-UHFFFAOYSA-N
XLogP3.32
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 175006943) is 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(C=Cc3ccc(OC4CCOCC4)c(Cl)c3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is GSKXEWFIUKPEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-4-27-21-20(22(29)28(5-2)23(27)30)26(3)19(25-21)9-7-15-6-8-18(17(24)14-15)32-16-10-12-31-13-11-16/h6-9,14,16H,4-5,10-13H2,1-3H3.
What are the key properties of 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 458.95 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 175006943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).