(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate

C25H27FN2O2 — CID 54136465

IUPAC(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
SMILESCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCC)c(F)c3)cc2)nc1
InChIInChI=1S/C25H27FN2O2/c1-3-5-6-8-18-16-27-24(28-17-18)20-9-11-21(12-10-20)25(29)30-22-14-13-19(7-4-2)23(26)15-22/h9-17H,3-8H2,1-2H3
InChIKeyNYAZCRVFRBVBIG-UHFFFAOYSA-N
MW406.50 g/mol
LogP6.19
Rot. Bonds9

About (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate

(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate (PubChem CID 54136465) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
PubChem CID54136465
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
SMILESCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCC)c(F)c3)cc2)nc1
InChIInChI=1S/C25H27FN2O2/c1-3-5-6-8-18-16-27-24(28-17-18)20-9-11-21(12-10-20)25(29)30-22-14-13-19(7-4-2)23(26)15-22/h9-17H,3-8H2,1-2H3
InChIKeyNYAZCRVFRBVBIG-UHFFFAOYSA-N
XLogP6.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 56.19
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-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
[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
CID 21246980
[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 158660178
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
CID 21247039

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate?
The IUPAC name of (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate (CID 54136465) is (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate?
The canonical SMILES for (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate is CCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCC)c(F)c3)cc2)nc1.
What is the InChIKey of (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate?
The InChIKey is NYAZCRVFRBVBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-3-5-6-8-18-16-27-24(28-17-18)20-9-11-21(12-10-20)25(29)30-22-14-13-19(7-4-2)23(26)15-22/h9-17H,3-8H2,1-2H3.
What are the key properties of (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate?
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate has a molecular weight of 406.50 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 54136465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).