(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate

C31H40FNO3 — CID 54393780

IUPAC(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCCC1CCC(CCCOc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C31H40FNO3/c1-2-3-4-5-6-7-9-24-11-13-25(14-12-24)10-8-21-35-28-18-15-26(16-19-28)31(34)36-29-20-17-27(23-33)30(32)22-29/h15-20,22,24-25H,2-14,21H2,1H3
InChIKeyVIMPUHDWTUHDDW-UHFFFAOYSA-N
MW493.66 g/mol
LogP8.63
Rot. Bonds14

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

(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate (PubChem CID 54393780) has the molecular formula C31H40FNO3 and a molecular weight of 493.66 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
PubChem CID54393780
Molecular FormulaC31H40FNO3
Molecular Weight493.66 g/mol
Exact Mass493.30
IUPAC Name(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCCC1CCC(CCCOc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C31H40FNO3/c1-2-3-4-5-6-7-9-24-11-13-25(14-12-24)10-8-21-35-28-18-15-26(16-19-28)31(34)36-29-20-17-27(23-33)30(32)22-29/h15-20,22,24-25H,2-14,21H2,1H3
InChIKeyVIMPUHDWTUHDDW-UHFFFAOYSA-N
XLogP8.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 58.63
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-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate
CID 67884566
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185
(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) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
CID 54375017
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808016
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate (CID 54393780) is (4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate is CCCCCCCCC1CCC(CCCOc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate?
The InChIKey is VIMPUHDWTUHDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FNO3/c1-2-3-4-5-6-7-9-24-11-13-25(14-12-24)10-8-21-35-28-18-15-26(16-19-28)31(34)36-29-20-17-27(23-33)30(32)22-29/h15-20,22,24-25H,2-14,21H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate?
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate has a molecular weight of 493.66 g/mol, XLogP of 8.63, 14 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-(4-octylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 54393780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).