(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate

C24H26FNO3 — CID 54238503

IUPAC(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate
SMILESCC1CCC(CCCOc2ccc(C(=O)Oc3ccc(C#N)cc3F)cc2)CC1
InChIInChI=1S/C24H26FNO3/c1-17-4-6-18(7-5-17)3-2-14-28-21-11-9-20(10-12-21)24(27)29-23-13-8-19(16-26)15-22(23)25/h8-13,15,17-18H,2-7,14H2,1H3
InChIKeyQOHJDBYNIOHREK-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.90
Rot. Bonds7

About (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate

(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate (PubChem CID 54238503) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate
PubChem CID54238503
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate
SMILESCC1CCC(CCCOc2ccc(C(=O)Oc3ccc(C#N)cc3F)cc2)CC1
InChIInChI=1S/C24H26FNO3/c1-17-4-6-18(7-5-17)3-2-14-28-21-11-9-20(10-12-21)24(27)29-23-13-8-19(16-26)15-22(23)25/h8-13,15,17-18H,2-7,14H2,1H3
InChIKeyQOHJDBYNIOHREK-UHFFFAOYSA-N
XLogP5.90
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.90
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-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
(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-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
CID 54375017
(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate
CID 59428900
(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate
CID 22124065
[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
CID 23534257
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
CID 3381345

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate (CID 54238503) is (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate is CC1CCC(CCCOc2ccc(C(=O)Oc3ccc(C#N)cc3F)cc2)CC1.
What is the InChIKey of (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate?
The InChIKey is QOHJDBYNIOHREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-17-4-6-18(7-5-17)3-2-14-28-21-11-9-20(10-12-21)24(27)29-23-13-8-19(16-26)15-22(23)25/h8-13,15,17-18H,2-7,14H2,1H3.
What are the key properties of (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate?
(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate has a molecular weight of 395.47 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 54238503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).