[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate

C30H36N2O5 — CID 139708450

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(O[C@H](C)C(=O)OCC)cc3)cc2)nc1
InChIInChI=1S/C30H36N2O5/c1-4-6-7-8-9-10-11-23-20-31-28(32-21-23)24-12-16-27(17-13-24)37-30(34)25-14-18-26(19-15-25)36-22(3)29(33)35-5-2/h12-22H,4-11H2,1-3H3/t22-/m1/s1
InChIKeyFEFVNHCLBOALIP-JOCHJYFZSA-N
MW504.63 g/mol
LogP6.60
Rot. Bonds14

About [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate

[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate (PubChem CID 139708450) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
PubChem CID139708450
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(O[C@H](C)C(=O)OCC)cc3)cc2)nc1
InChIInChI=1S/C30H36N2O5/c1-4-6-7-8-9-10-11-23-20-31-28(32-21-23)24-12-16-27(17-13-24)37-30(34)25-14-18-26(19-15-25)36-22(3)29(33)35-5-2/h12-22H,4-11H2,1-3H3/t22-/m1/s1
InChIKeyFEFVNHCLBOALIP-JOCHJYFZSA-N
XLogP6.60
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.60
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-(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
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 19810097
[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 19810067
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434

Frequently Asked Questions

What is the IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate (CID 139708450) is [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate is CCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(O[C@H](C)C(=O)OCC)cc3)cc2)nc1.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is FEFVNHCLBOALIP-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-4-6-7-8-9-10-11-23-20-31-28(32-21-23)24-12-16-27(17-13-24)37-30(34)25-14-18-26(19-15-25)36-22(3)29(33)35-5-2/h12-22H,4-11H2,1-3H3/t22-/m1/s1.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate?
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 504.63 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 139708450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).