benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate

C31H27F3N4O6 — CID 135269003

IUPACbenzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)C(=O)OCc3ccccc3)c1)n2Cc1ccc(F)cc1
InChIInChI=1S/C31H27F3N4O6/c1-36-26-25(27(40)37(30(36)42)15-6-16-39)38(18-20-11-13-23(32)14-12-20)29(35-26)44-24-10-5-9-22(17-24)31(33,34)28(41)43-19-21-7-3-2-4-8-21/h2-5,7-14,17,39H,6,15-16,18-19H2,1H3
InChIKeySXIGZMSTKWDGBO-UHFFFAOYSA-N
MW608.57 g/mol
LogP4.09
Rot. Bonds11

About benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate

benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate (PubChem CID 135269003) has the molecular formula C31H27F3N4O6 and a molecular weight of 608.57 g/mol. Its IUPAC name is benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate.

Molecular Properties

Compound Namebenzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate
PubChem CID135269003
Molecular FormulaC31H27F3N4O6
Molecular Weight608.57 g/mol
Exact Mass608.19
IUPAC Namebenzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)C(=O)OCc3ccccc3)c1)n2Cc1ccc(F)cc1
InChIInChI=1S/C31H27F3N4O6/c1-36-26-25(27(40)37(30(36)42)15-6-16-39)38(18-20-11-13-23(32)14-12-20)29(35-26)44-24-10-5-9-22(17-24)31(33,34)28(41)43-19-21-7-3-2-4-8-21/h2-5,7-14,17,39H,6,15-16,18-19H2,1H3
InChIKeySXIGZMSTKWDGBO-UHFFFAOYSA-N
XLogP4.09
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate?
The IUPAC name of benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate (CID 135269003) is benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate.
What is the SMILES notation for benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate?
The canonical SMILES for benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)C(=O)OCc3ccccc3)c1)n2Cc1ccc(F)cc1.
What is the InChIKey of benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate?
The InChIKey is SXIGZMSTKWDGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O6/c1-36-26-25(27(40)37(30(36)42)15-6-16-39)38(18-20-11-13-23(32)14-12-20)29(35-26)44-24-10-5-9-22(17-24)31(33,34)28(41)43-19-21-7-3-2-4-8-21/h2-5,7-14,17,39H,6,15-16,18-19H2,1H3.
What are the key properties of benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate?
benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate has a molecular weight of 608.57 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate is sourced from PubChem (CID 135269003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).