3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid

C23H18ClF3N4O6 — CID 90402345

IUPAC3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid
SMILESCn1c(=O)n(CCC(=O)O)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H18ClF3N4O6/c1-29-19-18(20(34)30(22(29)35)10-9-17(32)33)31(12-13-5-7-14(24)8-6-13)21(28-19)36-15-3-2-4-16(11-15)37-23(25,26)27/h2-8,11H,9-10,12H2,1H3,(H,32,33)
InChIKeyRMVIAPWYUAPIFB-UHFFFAOYSA-N
MW538.87 g/mol
LogP3.76
Rot. Bonds8

About 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid

3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid (PubChem CID 90402345) has the molecular formula C23H18ClF3N4O6 and a molecular weight of 538.87 g/mol. Its IUPAC name is 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid
PubChem CID90402345
Molecular FormulaC23H18ClF3N4O6
Molecular Weight538.87 g/mol
Exact Mass538.09
IUPAC Name3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid
SMILESCn1c(=O)n(CCC(=O)O)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H18ClF3N4O6/c1-29-19-18(20(34)30(22(29)35)10-9-17(32)33)31(12-13-5-7-14(24)8-6-13)21(28-19)36-15-3-2-4-16(11-15)37-23(25,26)27/h2-8,11H,9-10,12H2,1H3,(H,32,33)
InChIKeyRMVIAPWYUAPIFB-UHFFFAOYSA-N
XLogP3.76
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid?
The IUPAC name of 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid (CID 90402345) is 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid.
What is the SMILES notation for 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid?
The canonical SMILES for 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid is Cn1c(=O)n(CCC(=O)O)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid?
The InChIKey is RMVIAPWYUAPIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O6/c1-29-19-18(20(34)30(22(29)35)10-9-17(32)33)31(12-13-5-7-14(24)8-6-13)21(28-19)36-15-3-2-4-16(11-15)37-23(25,26)27/h2-8,11H,9-10,12H2,1H3,(H,32,33).
What are the key properties of 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid?
3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid has a molecular weight of 538.87 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoic acid is sourced from PubChem (CID 90402345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).