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

C22H25ClN4O4 — CID 175007541

IUPAC8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3ccc(OC4CCOCC4)c(Cl)c3)nc2n(CC)c1=O
InChIInChI=1S/C22H25ClN4O4/c1-3-26-20-19(21(28)27(4-2)22(26)29)24-18(25-20)8-6-14-5-7-17(16(23)13-14)31-15-9-11-30-12-10-15/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyNDUNJMQLQVFDDX-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.31
Rot. Bonds6

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

8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione (PubChem CID 175007541) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione
PubChem CID175007541
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3ccc(OC4CCOCC4)c(Cl)c3)nc2n(CC)c1=O
InChIInChI=1S/C22H25ClN4O4/c1-3-26-20-19(21(28)27(4-2)22(26)29)24-18(25-20)8-6-14-5-7-17(16(23)13-14)31-15-9-11-30-12-10-15/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyNDUNJMQLQVFDDX-UHFFFAOYSA-N
XLogP3.31
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-7H-purine-2,6-dione?
The IUPAC name of 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione (CID 175007541) is 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(C=Cc3ccc(OC4CCOCC4)c(Cl)c3)nc2n(CC)c1=O.
What is the InChIKey of 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The InChIKey is NDUNJMQLQVFDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-3-26-20-19(21(28)27(4-2)22(26)29)24-18(25-20)8-6-14-5-7-17(16(23)13-14)31-15-9-11-30-12-10-15/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,24,25).
What are the key properties of 8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione has a molecular weight of 444.92 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-7H-purine-2,6-dione is sourced from PubChem (CID 175007541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).