(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate

C28H33F2NO3 — CID 54228332

IUPAC(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCC1CCC(COc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H33F2NO3/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)19-33-23-14-15-25(27(30)16-23)28(32)34-24-13-12-22(18-31)26(29)17-24/h12-17,20-21H,2-11,19H2,1H3
InChIKeyQHLDOLBDLRMVSM-UHFFFAOYSA-N
MW469.57 g/mol
LogP7.60
Rot. Bonds11

About (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate

(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate (PubChem CID 54228332) has the molecular formula C28H33F2NO3 and a molecular weight of 469.57 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
PubChem CID54228332
Molecular FormulaC28H33F2NO3
Molecular Weight469.57 g/mol
Exact Mass469.24
IUPAC Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCC1CCC(COc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H33F2NO3/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)19-33-23-14-15-25(27(30)16-23)28(32)34-24-13-12-22(18-31)26(29)17-24/h12-17,20-21H,2-11,19H2,1H3
InChIKeyQHLDOLBDLRMVSM-UHFFFAOYSA-N
XLogP7.60
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 57.60
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'}

Analyze (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate with MolForge

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Related Compounds

(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(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) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708811
(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-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 70254553
(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 22124117
(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

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate (CID 54228332) is (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate is CCCCCCCC1CCC(COc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate?
The InChIKey is QHLDOLBDLRMVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2NO3/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)19-33-23-14-15-25(27(30)16-23)28(32)34-24-13-12-22(18-31)26(29)17-24/h12-17,20-21H,2-11,19H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate?
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate has a molecular weight of 469.57 g/mol, XLogP of 7.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate is sourced from PubChem (CID 54228332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).