(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate

C22H20FNO4 — CID 19938023

IUPAC(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate
SMILESC=CCCC1COC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)OC1
InChIInChI=1S/C22H20FNO4/c1-2-3-4-15-13-26-22(27-14-15)17-7-5-16(6-8-17)21(25)28-19-10-9-18(12-24)20(23)11-19/h2,5-11,15,22H,1,3-4,13-14H2
InChIKeyJNEGPJMODXSYOG-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.54
Rot. Bonds6

About (4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate

(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate (PubChem CID 19938023) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate
PubChem CID19938023
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate
SMILESC=CCCC1COC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)OC1
InChIInChI=1S/C22H20FNO4/c1-2-3-4-15-13-26-22(27-14-15)17-7-5-16(6-8-17)21(25)28-19-10-9-18(12-24)20(23)11-19/h2,5-11,15,22H,1,3-4,13-14H2
InChIKeyJNEGPJMODXSYOG-UHFFFAOYSA-N
XLogP4.54
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.54
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-ethenylcyclohexyl)benzoate
CID 19938000
(4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate
CID 59695759
(4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139870469
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
CID 18652891
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
CID 139813233

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate (CID 19938023) is (4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate is C=CCCC1COC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)OC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate?
The InChIKey is JNEGPJMODXSYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-2-3-4-15-13-26-22(27-14-15)17-7-5-16(6-8-17)21(25)28-19-10-9-18(12-24)20(23)11-19/h2,5-11,15,22H,1,3-4,13-14H2.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate?
(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate has a molecular weight of 381.40 g/mol, XLogP of 4.54, 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-but-3-enyl-1,3-dioxan-2-yl)benzoate is sourced from PubChem (CID 19938023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).