7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

About 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 144762053) has the molecular formula C27H24ClF3N4O5 and a molecular weight of 576.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name	7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID	144762053
Molecular Formula	C27H24ClF3N4O5
Molecular Weight	576.96 g/mol
Exact Mass	576.14
IUPAC Name	7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILES	Cn1c(=O)n(CCC2(O)C=CCC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChI	InChI=1S/C27H24ClF3N4O5/c1-33-22-21(23(36)34(25(33)37)14-13-26(38)11-2-3-12-26)35(16-17-7-9-18(28)10-8-17)24(32-22)39-19-5-4-6-20(15-19)40-27(29,30)31/h2,4-11,15,38H,3,12-14,16H2,1H3
InChIKey	RPJDEEPBXPBECQ-UHFFFAOYSA-N
XLogP	4.76
TPSA	100.51 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.96
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 144762053) is 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCC2(O)C=CCC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The InChIKey is RPJDEEPBXPBECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O5/c1-33-22-21(23(36)34(25(33)37)14-13-26(38)11-2-3-12-26)35(16-17-7-9-18(28)10-8-17)24(32-22)39-19-5-4-6-20(15-19)40-27(29,30)31/h2,4-11,15,38H,3,12-14,16H2,1H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 576.96 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 144762053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).