[(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate

C29H44N2O3 — CID 57177392

IUPAC[(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(O[C@@H](C)C[C@H](C)OC(=O)CCC)cc2)nc1
InChIInChI=1S/C29H44N2O3/c1-5-7-8-9-10-11-12-13-15-25-21-30-29(31-22-25)26-16-18-27(19-17-26)33-23(3)20-24(4)34-28(32)14-6-2/h16-19,21-24H,5-15,20H2,1-4H3/t23-,24-/m0/s1
InChIKeyLETILSYFHWOALJ-ZEQRLZLVSA-N
MW468.68 g/mol
LogP7.72
Rot. Bonds17

About [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate

[(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate (PubChem CID 57177392) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate
PubChem CID57177392
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name[(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(O[C@@H](C)C[C@H](C)OC(=O)CCC)cc2)nc1
InChIInChI=1S/C29H44N2O3/c1-5-7-8-9-10-11-12-13-15-25-21-30-29(31-22-25)26-16-18-27(19-17-26)33-23(3)20-24(4)34-28(32)14-6-2/h16-19,21-24H,5-15,20H2,1-4H3/t23-,24-/m0/s1
InChIKeyLETILSYFHWOALJ-ZEQRLZLVSA-N
XLogP7.72
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate
CID 54452009
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 19810067
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine
CID 67826945
4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate
CID 19823074
[4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate
CID 19891581
[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 19810097
1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate
CID 54354358
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
CID 139687508

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate?
The IUPAC name of [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate (CID 57177392) is [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate.
What is the SMILES notation for [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate?
The canonical SMILES for [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate is CCCCCCCCCCc1cnc(-c2ccc(O[C@@H](C)C[C@H](C)OC(=O)CCC)cc2)nc1.
What is the InChIKey of [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate?
The InChIKey is LETILSYFHWOALJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-5-7-8-9-10-11-12-13-15-25-21-30-29(31-22-25)26-16-18-27(19-17-26)33-23(3)20-24(4)34-28(32)14-6-2/h16-19,21-24H,5-15,20H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate?
[(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate has a molecular weight of 468.68 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate is sourced from PubChem (CID 57177392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).