(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate

C22H24BNO4 — CID 14437599

IUPAC(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCCCCCC1COB(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)OC1
InChIInChI=1S/C22H24BNO4/c1-2-3-4-5-18-15-26-23(27-16-18)20-10-8-19(9-11-20)22(25)28-21-12-6-17(14-24)7-13-21/h6-13,18H,2-5,15-16H2,1H3
InChIKeyORJORINGUQCMDX-UHFFFAOYSA-N
MW377.25 g/mol
LogP3.72
Rot. Bonds7

About (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate

(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate (PubChem CID 14437599) has the molecular formula C22H24BNO4 and a molecular weight of 377.25 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
PubChem CID14437599
Molecular FormulaC22H24BNO4
Molecular Weight377.25 g/mol
Exact Mass377.18
IUPAC Name(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCCCCCC1COB(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)OC1
InChIInChI=1S/C22H24BNO4/c1-2-3-4-5-18-15-26-23(27-16-18)20-10-8-19(9-11-20)22(25)28-21-12-6-17(14-24)7-13-21/h6-13,18H,2-5,15-16H2,1H3
InChIKeyORJORINGUQCMDX-UHFFFAOYSA-N
XLogP3.72
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437609
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 67872069
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate
CID 71413822
4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437607
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14549142
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate
CID 169302426
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate (CID 14437599) is (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate is CCCCCC1COB(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)OC1.
What is the InChIKey of (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate?
The InChIKey is ORJORINGUQCMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BNO4/c1-2-3-4-5-18-15-26-23(27-16-18)20-10-8-19(9-11-20)22(25)28-21-12-6-17(14-24)7-13-21/h6-13,18H,2-5,15-16H2,1H3.
What are the key properties of (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate?
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate has a molecular weight of 377.25 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate is sourced from PubChem (CID 14437599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).