(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate

C22H22FNO3 — CID 140981185

IUPAC(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(OCCCC3CCCC3)cc2)cc1F
InChIInChI=1S/C22H22FNO3/c23-21-14-20(12-9-18(21)15-24)27-22(25)17-7-10-19(11-8-17)26-13-3-6-16-4-1-2-5-16/h7-12,14,16H,1-6,13H2
InChIKeyPLGIULAOMSQJAC-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.27
Rot. Bonds7

About (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate

(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate (PubChem CID 140981185) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
PubChem CID140981185
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(OCCCC3CCCC3)cc2)cc1F
InChIInChI=1S/C22H22FNO3/c23-21-14-20(12-9-18(21)15-24)27-22(25)17-7-10-19(11-8-17)26-13-3-6-16-4-1-2-5-16/h7-12,14,16H,1-6,13H2
InChIKeyPLGIULAOMSQJAC-UHFFFAOYSA-N
XLogP5.27
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(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-[3-(2-nonylcyclohexyl)propoxy]benzoate
CID 67884566
(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate
CID 54238503
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
CID 139813233
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate
CID 19938000

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate (CID 140981185) is (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate is N#Cc1ccc(OC(=O)c2ccc(OCCCC3CCCC3)cc2)cc1F.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate?
The InChIKey is PLGIULAOMSQJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c23-21-14-20(12-9-18(21)15-24)27-22(25)17-7-10-19(11-8-17)26-13-3-6-16-4-1-2-5-16/h7-12,14,16H,1-6,13H2.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate?
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate has a molecular weight of 367.42 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate is sourced from PubChem (CID 140981185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).