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

C26H27F4NO3 — CID 54397868

IUPAC(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
SMILESCCCCCC1CCC(COc2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H27F4NO3/c1-2-3-4-5-16-6-8-17(9-7-16)15-33-18-10-23(29)25(24(30)11-18)26(32)34-19-12-21(27)20(14-31)22(28)13-19/h10-13,16-17H,2-9,15H2,1H3
InChIKeyVLHQFUXBDMBWHH-UHFFFAOYSA-N
MW477.50 g/mol
LogP7.10
Rot. Bonds9

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

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate (PubChem CID 54397868) has the molecular formula C26H27F4NO3 and a molecular weight of 477.50 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
PubChem CID54397868
Molecular FormulaC26H27F4NO3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
SMILESCCCCCC1CCC(COc2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H27F4NO3/c1-2-3-4-5-16-6-8-17(9-7-16)15-33-18-10-23(29)25(24(30)11-18)26(32)34-19-12-21(27)20(14-31)22(28)13-19/h10-13,16-17H,2-9,15H2,1H3
InChIKeyVLHQFUXBDMBWHH-UHFFFAOYSA-N
XLogP7.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 57.10
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-pentylcyclohexyl)methoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 70254553
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate
CID 20717214
(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-[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) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
CID 22045637
(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
(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54207754
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate (CID 54397868) is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate is CCCCCC1CCC(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-pentylcyclohexyl)methoxy]benzoate?
The InChIKey is VLHQFUXBDMBWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4NO3/c1-2-3-4-5-16-6-8-17(9-7-16)15-33-18-10-23(29)25(24(30)11-18)26(32)34-19-12-21(27)20(14-31)22(28)13-19/h10-13,16-17H,2-9,15H2,1H3.
What are the key properties of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate?
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate has a molecular weight of 477.50 g/mol, XLogP of 7.10, 9 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-pentylcyclohexyl)methoxy]benzoate is sourced from PubChem (CID 54397868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).