7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione

C25H25ClF2N4O5 — CID 130445708

IUPAC7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1cccc(C(C)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF2N4O5/c1-25(27,28)17-4-3-5-19(14-17)37-23-29-21-20(32(23)15-16-6-8-18(26)9-7-16)22(34)31(24(35)30(21)2)10-12-36-13-11-33/h3-9,14,33H,10-13,15H2,1-2H3
InChIKeyWOJRRIYBGLFWAJ-UHFFFAOYSA-N
MW534.95 g/mol
LogP3.51
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione (PubChem CID 130445708) has the molecular formula C25H25ClF2N4O5 and a molecular weight of 534.95 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
PubChem CID130445708
Molecular FormulaC25H25ClF2N4O5
Molecular Weight534.95 g/mol
Exact Mass534.15
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1cccc(C(C)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF2N4O5/c1-25(27,28)17-4-3-5-19(14-17)37-23-29-21-20(32(23)15-16-6-8-18(26)9-7-16)22(34)31(24(35)30(21)2)10-12-36-13-11-33/h3-9,14,33H,10-13,15H2,1-2H3
InChIKeyWOJRRIYBGLFWAJ-UHFFFAOYSA-N
XLogP3.51
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione (CID 130445708) is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1cccc(C(C)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is WOJRRIYBGLFWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O5/c1-25(27,28)17-4-3-5-19(14-17)37-23-29-21-20(32(23)15-16-6-8-18(26)9-7-16)22(34)31(24(35)30(21)2)10-12-36-13-11-33/h3-9,14,33H,10-13,15H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 534.95 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 130445708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).