(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate

C22H19FN2O2 — CID 54389192

IUPAC(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate
SMILESC=CCCCc1cnc(-c2ccc(C(=O)Oc3ccc(F)cc3)cc2)nc1
InChIInChI=1S/C22H19FN2O2/c1-2-3-4-5-16-14-24-21(25-15-16)17-6-8-18(9-7-17)22(26)27-20-12-10-19(23)11-13-20/h2,6-15H,1,3-5H2
InChIKeyVFKQROCMHSRCPD-UHFFFAOYSA-N
MW362.40 g/mol
LogP5.01
Rot. Bonds7

About (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate

(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate (PubChem CID 54389192) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate
PubChem CID54389192
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate
SMILESC=CCCCc1cnc(-c2ccc(C(=O)Oc3ccc(F)cc3)cc2)nc1
InChIInChI=1S/C22H19FN2O2/c1-2-3-4-5-16-14-24-21(25-15-16)17-6-8-18(9-7-17)22(26)27-20-12-10-19(23)11-13-20/h2,6-15H,1,3-5H2
InChIKeyVFKQROCMHSRCPD-UHFFFAOYSA-N
XLogP5.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54411583
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54566949
5-but-3-enyl-2-(4-fluorophenyl)pyrimidine
CID 19899870
[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-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
(4-phenylphenyl) 4-but-3-enylbenzoate
CID 19972225
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
[4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 100960859

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate (CID 54389192) is (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate is C=CCCCc1cnc(-c2ccc(C(=O)Oc3ccc(F)cc3)cc2)nc1.
What is the InChIKey of (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate?
The InChIKey is VFKQROCMHSRCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-2-3-4-5-16-14-24-21(25-15-16)17-6-8-18(9-7-17)22(26)27-20-12-10-19(23)11-13-20/h2,6-15H,1,3-5H2.
What are the key properties of (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate?
(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate has a molecular weight of 362.40 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 54389192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).