3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one

C30H18ClF3N4O2 — CID 67122380

IUPAC3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one
SMILESO=c1nc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(Cl)cc2)c2c1ncn2-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H18ClF3N4O2/c31-22-13-15-23(16-14-22)38-27(21-11-9-20(10-12-21)19-5-2-1-3-6-19)36-28(39)26-29(38)37(18-35-26)24-7-4-8-25(17-24)40-30(32,33)34/h1-18H
InChIKeyBSOWFLXYGSBQOB-UHFFFAOYSA-N
MW558.95 g/mol
LogP7.46
Rot. Bonds5

About 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one

3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one (PubChem CID 67122380) has the molecular formula C30H18ClF3N4O2 and a molecular weight of 558.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one
PubChem CID67122380
Molecular FormulaC30H18ClF3N4O2
Molecular Weight558.95 g/mol
Exact Mass558.11
IUPAC Name3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one
SMILESO=c1nc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(Cl)cc2)c2c1ncn2-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H18ClF3N4O2/c31-22-13-15-23(16-14-22)38-27(21-11-9-20(10-12-21)19-5-2-1-3-6-19)36-28(39)26-29(38)37(18-35-26)24-7-4-8-25(17-24)40-30(32,33)34/h1-18H
InChIKeyBSOWFLXYGSBQOB-UHFFFAOYSA-N
XLogP7.46
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.95
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one (CID 67122380) is 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one is O=c1nc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(Cl)cc2)c2c1ncn2-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one?
The InChIKey is BSOWFLXYGSBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF3N4O2/c31-22-13-15-23(16-14-22)38-27(21-11-9-20(10-12-21)19-5-2-1-3-6-19)36-28(39)26-29(38)37(18-35-26)24-7-4-8-25(17-24)40-30(32,33)34/h1-18H.
What are the key properties of 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one?
3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one has a molecular weight of 558.95 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one is sourced from PubChem (CID 67122380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).