7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one

C23H21Cl2F3N4O5 — CID 146200344

IUPAC7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one
SMILESCN1c2nc(Oc3cc(Cl)cc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C23H21Cl2F3N4O5/c1-30-19-18(20(34)31(22(30)35)7-2-8-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-16-9-15(25)10-17(11-16)37-23(26,27)28/h3-6,9-11,22,33,35H,2,7-8,12H2,1H3
InChIKeyXPJOTPMLWRBLOA-UHFFFAOYSA-N
MW561.34 g/mol
LogP4.48
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one

7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one (PubChem CID 146200344) has the molecular formula C23H21Cl2F3N4O5 and a molecular weight of 561.34 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one
PubChem CID146200344
Molecular FormulaC23H21Cl2F3N4O5
Molecular Weight561.34 g/mol
Exact Mass560.08
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one
SMILESCN1c2nc(Oc3cc(Cl)cc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C23H21Cl2F3N4O5/c1-30-19-18(20(34)31(22(30)35)7-2-8-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-16-9-15(25)10-17(11-16)37-23(26,27)28/h3-6,9-11,22,33,35H,2,7-8,12H2,1H3
InChIKeyXPJOTPMLWRBLOA-UHFFFAOYSA-N
XLogP4.48
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.34
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one (CID 146200344) is 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one is CN1c2nc(Oc3cc(Cl)cc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2C(=O)N(CCCO)C1O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
The InChIKey is XPJOTPMLWRBLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O5/c1-30-19-18(20(34)31(22(30)35)7-2-8-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-16-9-15(25)10-17(11-16)37-23(26,27)28/h3-6,9-11,22,33,35H,2,7-8,12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one has a molecular weight of 561.34 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one is sourced from PubChem (CID 146200344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).