methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate

C30H51FN2O6 — CID 11664031

IUPACmethyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCn1cc(F)c(=O)n(CCCCCCCCCCCC(=O)OC)c1=O
InChIInChI=1S/C30H51FN2O6/c1-38-27(34)21-17-13-9-5-3-7-11-15-19-23-32-25-26(31)29(36)33(30(32)37)24-20-16-12-8-4-6-10-14-18-22-28(35)39-2/h25H,3-24H2,1-2H3
InChIKeyAPYHQBOYVGVTFP-UHFFFAOYSA-N
MW554.74 g/mol
LogP6.30
Rot. Bonds24

About methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate

methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate (PubChem CID 11664031) has the molecular formula C30H51FN2O6 and a molecular weight of 554.74 g/mol. Its IUPAC name is methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate.

Molecular Properties

Compound Namemethyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate
PubChem CID11664031
Molecular FormulaC30H51FN2O6
Molecular Weight554.74 g/mol
Exact Mass554.37
IUPAC Namemethyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCn1cc(F)c(=O)n(CCCCCCCCCCCC(=O)OC)c1=O
InChIInChI=1S/C30H51FN2O6/c1-38-27(34)21-17-13-9-5-3-7-11-15-19-23-32-25-26(31)29(36)33(30(32)37)24-20-16-12-8-4-6-10-14-18-22-28(35)39-2/h25H,3-24H2,1-2H3
InChIKeyAPYHQBOYVGVTFP-UHFFFAOYSA-N
XLogP6.30
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate with MolForge

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Related Compounds

5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione
CID 15579797
6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl prop-2-enoate
CID 166946378
methyl 8-(2-oxo-3,4-diphenylimidazol-1-yl)octanoate
CID 12961709
methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate
CID 20723773
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 4-(4-methyl-2,3-dioxopyrazin-1-yl)butanoate
CID 62929432
ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 805490
ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
CID 11142091
methyl 4-[3-(4-methoxy-4-oxobutyl)-6-methyl-2,4-dioxopyrimidin-1-yl]butanoate
CID 21312564
6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125933

Frequently Asked Questions

What is the IUPAC name of methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate?
The IUPAC name of methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate (CID 11664031) is methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate.
What is the SMILES notation for methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate?
The canonical SMILES for methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate is COC(=O)CCCCCCCCCCCn1cc(F)c(=O)n(CCCCCCCCCCCC(=O)OC)c1=O.
What is the InChIKey of methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate?
The InChIKey is APYHQBOYVGVTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51FN2O6/c1-38-27(34)21-17-13-9-5-3-7-11-15-19-23-32-25-26(31)29(36)33(30(32)37)24-20-16-12-8-4-6-10-14-18-22-28(35)39-2/h25H,3-24H2,1-2H3.
What are the key properties of methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate?
methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate has a molecular weight of 554.74 g/mol, XLogP of 6.30, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate is sourced from PubChem (CID 11664031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).