[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate

C34H42N2O5 — CID 19810097

IUPAC[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)OC(=O)CCCCC)cc3)cc2)nc1
InChIInChI=1S/C34H42N2O5/c1-4-6-8-9-10-12-13-26-23-35-33(36-24-26)28-15-17-29(18-16-28)34(39)41-30-21-19-27(20-22-30)32(38)25(3)40-31(37)14-11-7-5-2/h15-25H,4-14H2,1-3H3
InChIKeyZSSQOMLNKJJXLO-UHFFFAOYSA-N
MW558.72 g/mol
LogP7.96
Rot. Bonds17

About [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate

[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate (PubChem CID 19810097) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
PubChem CID19810097
Molecular FormulaC34H42N2O5
Molecular Weight558.72 g/mol
Exact Mass558.31
IUPAC Name[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)OC(=O)CCCCC)cc3)cc2)nc1
InChIInChI=1S/C34H42N2O5/c1-4-6-8-9-10-12-13-26-23-35-33(36-24-26)28-15-17-29(18-16-28)34(39)41-30-21-19-27(20-22-30)32(38)25(3)40-31(37)14-11-7-5-2/h15-25H,4-14H2,1-3H3
InChIKeyZSSQOMLNKJJXLO-UHFFFAOYSA-N
XLogP7.96
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 19810067
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 19810040
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716

Frequently Asked Questions

What is the IUPAC name of [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate (CID 19810097) is [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate is CCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)OC(=O)CCCCC)cc3)cc2)nc1.
What is the InChIKey of [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The InChIKey is ZSSQOMLNKJJXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-4-6-8-9-10-12-13-26-23-35-33(36-24-26)28-15-17-29(18-16-28)34(39)41-30-21-19-27(20-22-30)32(38)25(3)40-31(37)14-11-7-5-2/h15-25H,4-14H2,1-3H3.
What are the key properties of [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate has a molecular weight of 558.72 g/mol, XLogP of 7.96, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 19810097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).