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

C24H22ClF3N4O4 — CID 90403256

IUPAC7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O4/c1-2-30-20-19(21(34)31(23(30)35)11-4-12-33)32(14-15-7-9-17(25)10-8-15)22(29-20)36-18-6-3-5-16(13-18)24(26,27)28/h3,5-10,13,33H,2,4,11-12,14H2,1H3
InChIKeyNWFJVXDSNCCPSG-UHFFFAOYSA-N
MW522.91 g/mol
LogP4.27
Rot. Bonds8

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

7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90403256) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90403256
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O4/c1-2-30-20-19(21(34)31(23(30)35)11-4-12-33)32(14-15-7-9-17(25)10-8-15)22(29-20)36-18-6-3-5-16(13-18)24(26,27)28/h3,5-10,13,33H,2,4,11-12,14H2,1H3
InChIKeyNWFJVXDSNCCPSG-UHFFFAOYSA-N
XLogP4.27
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.91
LogP ≤ 54.27
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-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90403256) is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is NWFJVXDSNCCPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c1-2-30-20-19(21(34)31(23(30)35)11-4-12-33)32(14-15-7-9-17(25)10-8-15)22(29-20)36-18-6-3-5-16(13-18)24(26,27)28/h3,5-10,13,33H,2,4,11-12,14H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 522.91 g/mol, XLogP of 4.27, 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-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90403256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).