[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate

C31H32FNO2 — CID 102413899

IUPAC[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4ccc(C#N)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C31H32FNO2/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-26(13-11-24)31(34)35-29-18-16-25(17-19-29)27-14-15-28(21-33)30(32)20-27/h10-20,22-23H,2-9H2,1H3
InChIKeyFUYOPEKENZGQKR-UHFFFAOYSA-N
MW469.60 g/mol
LogP8.44
Rot. Bonds8

About [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate

[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 102413899) has the molecular formula C31H32FNO2 and a molecular weight of 469.60 g/mol. Its IUPAC name is [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
PubChem CID102413899
Molecular FormulaC31H32FNO2
Molecular Weight469.60 g/mol
Exact Mass469.24
IUPAC Name[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4ccc(C#N)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C31H32FNO2/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-26(13-11-24)31(34)35-29-18-16-25(17-19-29)27-14-15-28(21-33)30(32)20-27/h10-20,22-23H,2-9H2,1H3
InChIKeyFUYOPEKENZGQKR-UHFFFAOYSA-N
XLogP8.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 58.44
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

(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(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-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340
[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate
CID 18913757
methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
CID 89354051
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate (CID 102413899) is [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4ccc(C#N)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is FUYOPEKENZGQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO2/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-26(13-11-24)31(34)35-29-18-16-25(17-19-29)27-14-15-28(21-33)30(32)20-27/h10-20,22-23H,2-9H2,1H3.
What are the key properties of [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate?
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 469.60 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 102413899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).