(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate

C27H31F2NO2 — CID 15027248

IUPAC(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
SMILESCCCCCC1CCC(CCc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H31F2NO2/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-15-24(26(29)16-21)27(31)32-23-14-13-22(18-30)25(28)17-23/h12-17,19-20H,2-11H2,1H3
InChIKeyNDTWDQOPMVQWGW-UHFFFAOYSA-N
MW439.55 g/mol
LogP7.37
Rot. Bonds9

About (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate

(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate (PubChem CID 15027248) has the molecular formula C27H31F2NO2 and a molecular weight of 439.55 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
PubChem CID15027248
Molecular FormulaC27H31F2NO2
Molecular Weight439.55 g/mol
Exact Mass439.23
IUPAC Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
SMILESCCCCCC1CCC(CCc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H31F2NO2/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-15-24(26(29)16-21)27(31)32-23-14-13-22(18-30)25(28)17-23/h12-17,19-20H,2-11H2,1H3
InChIKeyNDTWDQOPMVQWGW-UHFFFAOYSA-N
XLogP7.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 57.37
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

(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789
(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708811
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
(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-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate (CID 15027248) is (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate is CCCCCC1CCC(CCc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate?
The InChIKey is NDTWDQOPMVQWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO2/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-15-24(26(29)16-21)27(31)32-23-14-13-22(18-30)25(28)17-23/h12-17,19-20H,2-11H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate?
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate has a molecular weight of 439.55 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate is sourced from PubChem (CID 15027248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).