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

C27H26ClF3N4O6 — CID 175007758

IUPAC[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate
SMILESCn1c(=O)n(OC(=O)CCC(C)(C)C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF3N4O6/c1-26(2,3)13-12-20(36)41-35-23(37)21-22(33(4)25(35)38)32-24(34(21)15-16-8-10-17(28)11-9-16)39-18-6-5-7-19(14-18)40-27(29,30)31/h5-11,14H,12-13,15H2,1-4H3
InChIKeyMVSFAHOKNYEQKS-UHFFFAOYSA-N
MW594.97 g/mol
LogP5.07
Rot. Bonds8

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

[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate (PubChem CID 175007758) has the molecular formula C27H26ClF3N4O6 and a molecular weight of 594.97 g/mol. Its IUPAC name is [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate.

Molecular Properties

Compound Name[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate
PubChem CID175007758
Molecular FormulaC27H26ClF3N4O6
Molecular Weight594.97 g/mol
Exact Mass594.15
IUPAC Name[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate
SMILESCn1c(=O)n(OC(=O)CCC(C)(C)C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF3N4O6/c1-26(2,3)13-12-20(36)41-35-23(37)21-22(33(4)25(35)38)32-24(34(21)15-16-8-10-17(28)11-9-16)39-18-6-5-7-19(14-18)40-27(29,30)31/h5-11,14H,12-13,15H2,1-4H3
InChIKeyMVSFAHOKNYEQKS-UHFFFAOYSA-N
XLogP5.07
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate?
The IUPAC name of [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate (CID 175007758) is [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate.
What is the SMILES notation for [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate?
The canonical SMILES for [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate is Cn1c(=O)n(OC(=O)CCC(C)(C)C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate?
The InChIKey is MVSFAHOKNYEQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O6/c1-26(2,3)13-12-20(36)41-35-23(37)21-22(33(4)25(35)38)32-24(34(21)15-16-8-10-17(28)11-9-16)39-18-6-5-7-19(14-18)40-27(29,30)31/h5-11,14H,12-13,15H2,1-4H3.
What are the key properties of [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate?
[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate has a molecular weight of 594.97 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate is sourced from PubChem (CID 175007758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).