[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate

C31H36N2O5 — CID 19810067

IUPAC[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)OC(=O)CCC)cc3)cc2)nc1
InChIInChI=1S/C31H36N2O5/c1-4-6-7-8-9-11-23-20-32-30(33-21-23)25-12-14-26(15-13-25)31(36)38-27-18-16-24(17-19-27)29(35)22(3)37-28(34)10-5-2/h12-22H,4-11H2,1-3H3
InChIKeyOKADSXJQBFGTBG-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.79
Rot. Bonds14

About [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate

[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate (PubChem CID 19810067) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
PubChem CID19810067
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)OC(=O)CCC)cc3)cc2)nc1
InChIInChI=1S/C31H36N2O5/c1-4-6-7-8-9-11-23-20-32-30(33-21-23)25-12-14-26(15-13-25)31(36)38-27-18-16-24(17-19-27)29(35)22(3)37-28(34)10-5-2/h12-22H,4-11H2,1-3H3
InChIKeyOKADSXJQBFGTBG-UHFFFAOYSA-N
XLogP6.79
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.79
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-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 19810097
[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-(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-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 19810040
[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
[(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate
CID 57177392
1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate
CID 54452009
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531

Frequently Asked Questions

What is the IUPAC name of [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate (CID 19810067) is [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate is CCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)OC(=O)CCC)cc3)cc2)nc1.
What is the InChIKey of [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
The InChIKey is OKADSXJQBFGTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-4-6-7-8-9-11-23-20-32-30(33-21-23)25-12-14-26(15-13-25)31(36)38-27-18-16-24(17-19-27)29(35)22(3)37-28(34)10-5-2/h12-22H,4-11H2,1-3H3.
What are the key properties of [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate has a molecular weight of 516.64 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 19810067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).