1-(4-cyanophenyl)propyl 4-pentoxybenzoate

C22H25NO3 — CID 54375399

IUPAC1-(4-cyanophenyl)propyl 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OC(CC)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25NO3/c1-3-5-6-15-25-20-13-11-19(12-14-20)22(24)26-21(4-2)18-9-7-17(16-23)8-10-18/h7-14,21H,3-6,15H2,1-2H3
InChIKeyUWDDYLHZHOZSIL-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.44
Rot. Bonds9

About 1-(4-cyanophenyl)propyl 4-pentoxybenzoate

1-(4-cyanophenyl)propyl 4-pentoxybenzoate (PubChem CID 54375399) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(4-cyanophenyl)propyl 4-pentoxybenzoate.

Molecular Properties

Compound Name1-(4-cyanophenyl)propyl 4-pentoxybenzoate
PubChem CID54375399
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name1-(4-cyanophenyl)propyl 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OC(CC)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25NO3/c1-3-5-6-15-25-20-13-11-19(12-14-20)22(24)26-21(4-2)18-9-7-17(16-23)8-10-18/h7-14,21H,3-6,15H2,1-2H3
InChIKeyUWDDYLHZHOZSIL-UHFFFAOYSA-N
XLogP5.44
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpropyl 4-pentoxybenzoate
CID 54114898
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
butan-2-yl 4-pentoxybenzoate
CID 82186273
butan-2-yl 4-hexoxybenzoate
CID 82186259
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
pentyl 4-cyanobenzoate
CID 531615
4-decoxybenzonitrile
CID 19021371
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
octan-2-yl 4-cyanobenzoate
CID 582576
1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate
CID 54404893
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)propyl 4-pentoxybenzoate?
The IUPAC name of 1-(4-cyanophenyl)propyl 4-pentoxybenzoate (CID 54375399) is 1-(4-cyanophenyl)propyl 4-pentoxybenzoate.
What is the SMILES notation for 1-(4-cyanophenyl)propyl 4-pentoxybenzoate?
The canonical SMILES for 1-(4-cyanophenyl)propyl 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OC(CC)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)propyl 4-pentoxybenzoate?
The InChIKey is UWDDYLHZHOZSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-5-6-15-25-20-13-11-19(12-14-20)22(24)26-21(4-2)18-9-7-17(16-23)8-10-18/h7-14,21H,3-6,15H2,1-2H3.
What are the key properties of 1-(4-cyanophenyl)propyl 4-pentoxybenzoate?
1-(4-cyanophenyl)propyl 4-pentoxybenzoate has a molecular weight of 351.45 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)propyl 4-pentoxybenzoate is sourced from PubChem (CID 54375399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).