(2-cyanophenyl) 4-heptylbenzoate

C21H23NO2 — CID 70614006

IUPAC(2-cyanophenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccccc2C#N)cc1
InChIInChI=1S/C21H23NO2/c1-2-3-4-5-6-9-17-12-14-18(15-13-17)21(23)24-20-11-8-7-10-19(20)16-22/h7-8,10-15H,2-6,9H2,1H3
InChIKeySLJUAVYZABGAJZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.29
Rot. Bonds8

About (2-cyanophenyl) 4-heptylbenzoate

(2-cyanophenyl) 4-heptylbenzoate (PubChem CID 70614006) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2-cyanophenyl) 4-heptylbenzoate.

Molecular Properties

Compound Name(2-cyanophenyl) 4-heptylbenzoate
PubChem CID70614006
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(2-cyanophenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccccc2C#N)cc1
InChIInChI=1S/C21H23NO2/c1-2-3-4-5-6-9-17-12-14-18(15-13-17)21(23)24-20-11-8-7-10-19(20)16-22/h7-8,10-15H,2-6,9H2,1H3
InChIKeySLJUAVYZABGAJZ-UHFFFAOYSA-N
XLogP5.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(2-acetylphenyl) 4-heptylbenzoate
CID 11724708
phenyl 4-octadecylbenzoate
CID 23321542
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
(2-cyanophenyl) 2-octoxybenzoate
CID 150082093
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(2-cyanophenyl) 4-fluorobenzoate
CID 7934940
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 4-heptylbenzoate?
The IUPAC name of (2-cyanophenyl) 4-heptylbenzoate (CID 70614006) is (2-cyanophenyl) 4-heptylbenzoate.
What is the SMILES notation for (2-cyanophenyl) 4-heptylbenzoate?
The canonical SMILES for (2-cyanophenyl) 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccccc2C#N)cc1.
What is the InChIKey of (2-cyanophenyl) 4-heptylbenzoate?
The InChIKey is SLJUAVYZABGAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-3-4-5-6-9-17-12-14-18(15-13-17)21(23)24-20-11-8-7-10-19(20)16-22/h7-8,10-15H,2-6,9H2,1H3.
What are the key properties of (2-cyanophenyl) 4-heptylbenzoate?
(2-cyanophenyl) 4-heptylbenzoate has a molecular weight of 321.42 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 4-heptylbenzoate is sourced from PubChem (CID 70614006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).