[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate

C27H39FN2O2 — CID 15027168

IUPAC[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
SMILESCCCCCCCCCCc1ncc(-c2ccc(OC(=O)CCCCCC)c(F)c2)cn1
InChIInChI=1S/C27H39FN2O2/c1-3-5-7-9-10-11-12-13-15-26-29-20-23(21-30-26)22-17-18-25(24(28)19-22)32-27(31)16-14-8-6-4-2/h17-21H,3-16H2,1-2H3
InChIKeyWWEOOTBQJLXAHV-UHFFFAOYSA-N
MW442.62 g/mol
LogP7.84
Rot. Bonds16

About [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate

[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate (PubChem CID 15027168) has the molecular formula C27H39FN2O2 and a molecular weight of 442.62 g/mol. Its IUPAC name is [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate.

Molecular Properties

Compound Name[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
PubChem CID15027168
Molecular FormulaC27H39FN2O2
Molecular Weight442.62 g/mol
Exact Mass442.30
IUPAC Name[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
SMILESCCCCCCCCCCc1ncc(-c2ccc(OC(=O)CCCCCC)c(F)c2)cn1
InChIInChI=1S/C27H39FN2O2/c1-3-5-7-9-10-11-12-13-15-26-29-20-23(21-30-26)22-17-18-25(24(28)19-22)32-27(31)16-14-8-6-4-2/h17-21H,3-16H2,1-2H3
InChIKeyWWEOOTBQJLXAHV-UHFFFAOYSA-N
XLogP7.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
CID 19008379
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
CID 19008446
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
CID 14692481
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
CID 14692483
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate
CID 54235978
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
CID 23174129
[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101140709

Frequently Asked Questions

What is the IUPAC name of [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate?
The IUPAC name of [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate (CID 15027168) is [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate.
What is the SMILES notation for [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate?
The canonical SMILES for [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate is CCCCCCCCCCc1ncc(-c2ccc(OC(=O)CCCCCC)c(F)c2)cn1.
What is the InChIKey of [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate?
The InChIKey is WWEOOTBQJLXAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O2/c1-3-5-7-9-10-11-12-13-15-26-29-20-23(21-30-26)22-17-18-25(24(28)19-22)32-27(31)16-14-8-6-4-2/h17-21H,3-16H2,1-2H3.
What are the key properties of [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate?
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate has a molecular weight of 442.62 g/mol, XLogP of 7.84, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate is sourced from PubChem (CID 15027168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).