[5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate

C28H31FN2O6 — CID 170114837

IUPAC[5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate
SMILESCc1ccc(CCCC(=O)OCn2cc(F)c(=O)n(COC(=O)CCCc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C28H31FN2O6/c1-20-9-13-22(14-10-20)5-3-7-25(32)36-18-30-17-24(29)27(34)31(28(30)35)19-37-26(33)8-4-6-23-15-11-21(2)12-16-23/h9-17H,3-8,18-19H2,1-2H3
InChIKeyVGGMJJRQPREBKW-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.81
Rot. Bonds12

About [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate

[5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate (PubChem CID 170114837) has the molecular formula C28H31FN2O6 and a molecular weight of 510.56 g/mol. Its IUPAC name is [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate.

Molecular Properties

Compound Name[5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate
PubChem CID170114837
Molecular FormulaC28H31FN2O6
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name[5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate
SMILESCc1ccc(CCCC(=O)OCn2cc(F)c(=O)n(COC(=O)CCCc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C28H31FN2O6/c1-20-9-13-22(14-10-20)5-3-7-25(32)36-18-30-17-24(29)27(34)31(28(30)35)19-37-26(33)8-4-6-23-15-11-21(2)12-16-23/h9-17H,3-8,18-19H2,1-2H3
InChIKeyVGGMJJRQPREBKW-UHFFFAOYSA-N
XLogP3.81
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate with MolForge

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Related Compounds

ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
CID 11142091
ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 805490
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate
CID 13014276
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-aminohexanoate
CID 15172520
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoate
CID 102487727
1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate
CID 10623582

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate?
The IUPAC name of [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate (CID 170114837) is [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate.
What is the SMILES notation for [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate?
The canonical SMILES for [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate is Cc1ccc(CCCC(=O)OCn2cc(F)c(=O)n(COC(=O)CCCc3ccc(C)cc3)c2=O)cc1.
What is the InChIKey of [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate?
The InChIKey is VGGMJJRQPREBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O6/c1-20-9-13-22(14-10-20)5-3-7-25(32)36-18-30-17-24(29)27(34)31(28(30)35)19-37-26(33)8-4-6-23-15-11-21(2)12-16-23/h9-17H,3-8,18-19H2,1-2H3.
What are the key properties of [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate?
[5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate has a molecular weight of 510.56 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-[4-(4-methylphenyl)butanoyloxymethyl]-2,4-dioxopyrimidin-1-yl]methyl 4-(4-methylphenyl)butanoate is sourced from PubChem (CID 170114837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).