1-(2-cyanophenyl)butyl benzoate

C18H17NO2 — CID 70559394

IUPAC1-(2-cyanophenyl)butyl benzoate
SMILESCCCC(OC(=O)c1ccccc1)c1ccccc1C#N
InChIInChI=1S/C18H17NO2/c1-2-8-17(16-12-7-6-11-15(16)13-19)21-18(20)14-9-4-3-5-10-14/h3-7,9-12,17H,2,8H2,1H3
InChIKeyANYZFYACWTXWCX-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.26
Rot. Bonds5

About 1-(2-cyanophenyl)butyl benzoate

1-(2-cyanophenyl)butyl benzoate (PubChem CID 70559394) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(2-cyanophenyl)butyl benzoate.

Molecular Properties

Compound Name1-(2-cyanophenyl)butyl benzoate
PubChem CID70559394
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-(2-cyanophenyl)butyl benzoate
SMILESCCCC(OC(=O)c1ccccc1)c1ccccc1C#N
InChIInChI=1S/C18H17NO2/c1-2-8-17(16-12-7-6-11-15(16)13-19)21-18(20)14-9-4-3-5-10-14/h3-7,9-12,17H,2,8H2,1H3
InChIKeyANYZFYACWTXWCX-UHFFFAOYSA-N
XLogP4.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
1-phenylhexyl benzoate
CID 57263824
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
2-cyanopentyl benzoate
CID 123568699
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
[chloro(cyano)methyl] benzoate
CID 152540705
decan-4-yl benzoate
CID 13141769
propyl 4-(2-cyanophenyl)-4-hydroxybutanoate
CID 107936565
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)butyl benzoate?
The IUPAC name of 1-(2-cyanophenyl)butyl benzoate (CID 70559394) is 1-(2-cyanophenyl)butyl benzoate.
What is the SMILES notation for 1-(2-cyanophenyl)butyl benzoate?
The canonical SMILES for 1-(2-cyanophenyl)butyl benzoate is CCCC(OC(=O)c1ccccc1)c1ccccc1C#N.
What is the InChIKey of 1-(2-cyanophenyl)butyl benzoate?
The InChIKey is ANYZFYACWTXWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-8-17(16-12-7-6-11-15(16)13-19)21-18(20)14-9-4-3-5-10-14/h3-7,9-12,17H,2,8H2,1H3.
What are the key properties of 1-(2-cyanophenyl)butyl benzoate?
1-(2-cyanophenyl)butyl benzoate has a molecular weight of 279.34 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)butyl benzoate is sourced from PubChem (CID 70559394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).