(4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate

C20H14FN3O2 — CID 14273474

IUPAC(4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate
SMILESCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nc1
InChIInChI=1S/C20H14FN3O2/c1-2-13-11-23-19(24-12-13)14-3-5-15(6-4-14)20(25)26-17-8-7-16(10-22)18(21)9-17/h3-9,11-12H,2H2,1H3
InChIKeyVLJVVFWHFUTTIO-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.94
Rot. Bonds4

About (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate

(4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate (PubChem CID 14273474) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate
PubChem CID14273474
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name(4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate
SMILESCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nc1
InChIInChI=1S/C20H14FN3O2/c1-2-13-11-23-19(24-12-13)14-3-5-15(6-4-14)20(25)26-17-8-7-16(10-22)18(21)9-17/h3-9,11-12H,2H2,1H3
InChIKeyVLJVVFWHFUTTIO-UHFFFAOYSA-N
XLogP3.94
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate (CID 14273474) is (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate is CCc1cnc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate?
The InChIKey is VLJVVFWHFUTTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c1-2-13-11-23-19(24-12-13)14-3-5-15(6-4-14)20(25)26-17-8-7-16(10-22)18(21)9-17/h3-9,11-12H,2H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate?
(4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate has a molecular weight of 347.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 14273474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).