[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate

C28H33ClN2O2 — CID 21247039

IUPAC[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCC)cn3)cc2)cc1Cl
InChIInChI=1S/C28H33ClN2O2/c1-3-5-6-7-8-9-11-22-12-13-24(18-26(22)29)28(32)33-25-16-14-23(15-17-25)27-30-19-21(10-4-2)20-31-27/h12-20H,3-11H2,1-2H3
InChIKeyNBNIWHPUSLZIQG-UHFFFAOYSA-N
MW465.04 g/mol
LogP7.87
Rot. Bonds12

About [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate

[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate (PubChem CID 21247039) has the molecular formula C28H33ClN2O2 and a molecular weight of 465.04 g/mol. Its IUPAC name is [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate.

Molecular Properties

Compound Name[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
PubChem CID21247039
Molecular FormulaC28H33ClN2O2
Molecular Weight465.04 g/mol
Exact Mass464.22
IUPAC Name[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCC)cn3)cc2)cc1Cl
InChIInChI=1S/C28H33ClN2O2/c1-3-5-6-7-8-9-11-22-12-13-24(18-26(22)29)28(32)33-25-16-14-23(15-17-25)27-30-19-21(10-4-2)20-31-27/h12-20H,3-11H2,1-2H3
InChIKeyNBNIWHPUSLZIQG-UHFFFAOYSA-N
XLogP7.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
[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-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853
[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
CID 21246689
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
CID 21247003
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21247010
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21246904
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
CID 21247058

Frequently Asked Questions

What is the IUPAC name of [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate?
The IUPAC name of [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate (CID 21247039) is [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate.
What is the SMILES notation for [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate?
The canonical SMILES for [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate is CCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCC)cn3)cc2)cc1Cl.
What is the InChIKey of [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate?
The InChIKey is NBNIWHPUSLZIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O2/c1-3-5-6-7-8-9-11-22-12-13-24(18-26(22)29)28(32)33-25-16-14-23(15-17-25)27-30-19-21(10-4-2)20-31-27/h12-20H,3-11H2,1-2H3.
What are the key properties of [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate?
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate has a molecular weight of 465.04 g/mol, XLogP of 7.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate is sourced from PubChem (CID 21247039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).