(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate

C23H18FN3O2 — CID 54481168

IUPAC(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
SMILESCC=CCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nc1
InChIInChI=1S/C23H18FN3O2/c1-2-3-4-5-16-14-26-22(27-15-16)17-6-8-18(9-7-17)23(28)29-20-11-10-19(13-25)21(24)12-20/h2-3,6-12,14-15H,4-5H2,1H3
InChIKeyXPBTXIJGYJNGJR-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.88
Rot. Bonds6

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

(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate (PubChem CID 54481168) has the molecular formula C23H18FN3O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
PubChem CID54481168
Molecular FormulaC23H18FN3O2
Molecular Weight387.41 g/mol
Exact Mass387.14
IUPAC Name(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
SMILESCC=CCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nc1
InChIInChI=1S/C23H18FN3O2/c1-2-3-4-5-16-14-26-22(27-15-16)17-6-8-18(9-7-17)23(28)29-20-11-10-19(13-25)21(24)12-20/h2-3,6-12,14-15H,4-5H2,1H3
InChIKeyXPBTXIJGYJNGJR-UHFFFAOYSA-N
XLogP4.88
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
CID 126610422
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile
CID 162548324
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858561
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
CID 139813233
(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate
CID 54389192
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate (CID 54481168) is (4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate is CC=CCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate?
The InChIKey is XPBTXIJGYJNGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2/c1-2-3-4-5-16-14-26-22(27-15-16)17-6-8-18(9-7-17)23(28)29-20-11-10-19(13-25)21(24)12-20/h2-3,6-12,14-15H,4-5H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate?
(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate has a molecular weight of 387.41 g/mol, XLogP of 4.88, 6 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-pent-3-enylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 54481168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).