(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate

C29H33F4NO3 — CID 70254553

IUPAC(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCCC1CCC(COc2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C29H33F4NO3/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)18-36-21-13-26(32)28(27(33)14-21)29(35)37-22-15-24(30)23(17-34)25(31)16-22/h13-16,19-20H,2-12,18H2,1H3
InChIKeyPMUMRJPEJVEMRJ-UHFFFAOYSA-N
MW519.58 g/mol
LogP8.27
Rot. Bonds12

About (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate (PubChem CID 70254553) has the molecular formula C29H33F4NO3 and a molecular weight of 519.58 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
PubChem CID70254553
Molecular FormulaC29H33F4NO3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCCC1CCC(COc2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C29H33F4NO3/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)18-36-21-13-26(32)28(27(33)14-21)29(35)37-22-15-24(30)23(17-34)25(31)16-22/h13-16,19-20H,2-12,18H2,1H3
InChIKeyPMUMRJPEJVEMRJ-UHFFFAOYSA-N
XLogP8.27
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 58.27
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-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate with MolForge

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Related Compounds

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
CID 54397868
(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-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate
CID 20717214
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile
CID 158793628
(4-cyano-3,5-difluorophenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867891
(4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868541
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22383166
(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-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
CID 22045637
(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 22124117

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate (CID 70254553) is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate is CCCCCCCCC1CCC(COc2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate?
The InChIKey is PMUMRJPEJVEMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4NO3/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)18-36-21-13-26(32)28(27(33)14-21)29(35)37-22-15-24(30)23(17-34)25(31)16-22/h13-16,19-20H,2-12,18H2,1H3.
What are the key properties of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate?
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate has a molecular weight of 519.58 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate is sourced from PubChem (CID 70254553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).