7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione

C23H22ClFN4O4 — CID 78210295

IUPAC7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN4O4/c1-2-27-20-19(21(31)28(23(27)32)11-4-12-30)29(14-15-7-9-16(24)10-8-15)22(26-20)33-18-6-3-5-17(25)13-18/h3,5-10,13,30H,2,4,11-12,14H2,1H3
InChIKeyWOUWYBACWAOCFO-UHFFFAOYSA-N
MW472.90 g/mol
LogP3.40
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 78210295) has the molecular formula C23H22ClFN4O4 and a molecular weight of 472.90 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione
PubChem CID78210295
Molecular FormulaC23H22ClFN4O4
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN4O4/c1-2-27-20-19(21(31)28(23(27)32)11-4-12-30)29(14-15-7-9-16(24)10-8-15)22(26-20)33-18-6-3-5-17(25)13-18/h3,5-10,13,30H,2,4,11-12,14H2,1H3
InChIKeyWOUWYBACWAOCFO-UHFFFAOYSA-N
XLogP3.40
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione (CID 78210295) is 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione?
The InChIKey is WOUWYBACWAOCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O4/c1-2-27-20-19(21(31)28(23(27)32)11-4-12-30)29(14-15-7-9-16(24)10-8-15)22(26-20)33-18-6-3-5-17(25)13-18/h3,5-10,13,30H,2,4,11-12,14H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 472.90 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 78210295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).