octyl 4-(5-octylpyrimidin-2-yl)benzoate

C27H40N2O2 — CID 139479974

IUPACoctyl 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C27H40N2O2/c1-3-5-7-9-11-13-15-23-21-28-26(29-22-23)24-16-18-25(19-17-24)27(30)31-20-14-12-10-8-6-4-2/h16-19,21-22H,3-15,20H2,1-2H3
InChIKeyZAYCCPVSTYUPMR-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.56
Rot. Bonds16

About octyl 4-(5-octylpyrimidin-2-yl)benzoate

octyl 4-(5-octylpyrimidin-2-yl)benzoate (PubChem CID 139479974) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is octyl 4-(5-octylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Nameoctyl 4-(5-octylpyrimidin-2-yl)benzoate
PubChem CID139479974
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Nameoctyl 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C27H40N2O2/c1-3-5-7-9-11-13-15-23-21-28-26(29-22-23)24-16-18-25(19-17-24)27(30)31-20-14-12-10-8-6-4-2/h16-19,21-22H,3-15,20H2,1-2H3
InChIKeyZAYCCPVSTYUPMR-UHFFFAOYSA-N
XLogP7.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
[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
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate
CID 54114202

Frequently Asked Questions

What is the IUPAC name of octyl 4-(5-octylpyrimidin-2-yl)benzoate?
The IUPAC name of octyl 4-(5-octylpyrimidin-2-yl)benzoate (CID 139479974) is octyl 4-(5-octylpyrimidin-2-yl)benzoate.
What is the SMILES notation for octyl 4-(5-octylpyrimidin-2-yl)benzoate?
The canonical SMILES for octyl 4-(5-octylpyrimidin-2-yl)benzoate is CCCCCCCCOC(=O)c1ccc(-c2ncc(CCCCCCCC)cn2)cc1.
What is the InChIKey of octyl 4-(5-octylpyrimidin-2-yl)benzoate?
The InChIKey is ZAYCCPVSTYUPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-3-5-7-9-11-13-15-23-21-28-26(29-22-23)24-16-18-25(19-17-24)27(30)31-20-14-12-10-8-6-4-2/h16-19,21-22H,3-15,20H2,1-2H3.
What are the key properties of octyl 4-(5-octylpyrimidin-2-yl)benzoate?
octyl 4-(5-octylpyrimidin-2-yl)benzoate has a molecular weight of 424.63 g/mol, XLogP of 7.56, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(5-octylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 139479974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).