(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate

C27H37F2NO4 — CID 20638183

IUPAC(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate
SMILESCCCCCCOC1CCC(COC2CCC(C(=O)Oc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C27H37F2NO4/c1-2-3-4-5-14-32-21-10-6-19(7-11-21)18-33-22-12-8-20(9-13-22)27(31)34-23-15-25(28)24(17-30)26(29)16-23/h15-16,19-22H,2-14,18H2,1H3
InChIKeyRIHXPLXFGZVJCP-UHFFFAOYSA-N
MW477.59 g/mol
LogP6.47
Rot. Bonds11

About (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate

(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate (PubChem CID 20638183) has the molecular formula C27H37F2NO4 and a molecular weight of 477.59 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate
PubChem CID20638183
Molecular FormulaC27H37F2NO4
Molecular Weight477.59 g/mol
Exact Mass477.27
IUPAC Name(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate
SMILESCCCCCCOC1CCC(COC2CCC(C(=O)Oc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C27H37F2NO4/c1-2-3-4-5-14-32-21-10-6-19(7-11-21)18-33-22-12-8-20(9-13-22)27(31)34-23-15-25(28)24(17-30)26(29)16-23/h15-16,19-22H,2-14,18H2,1H3
InChIKeyRIHXPLXFGZVJCP-UHFFFAOYSA-N
XLogP6.47
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(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) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790594
[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 57288769
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 70254553
(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
CID 21032701
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
CID 54397868
(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) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867891
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 59246870
(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
CID 70557261
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate (CID 20638183) is (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate is CCCCCCOC1CCC(COC2CCC(C(=O)Oc3cc(F)c(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate?
The InChIKey is RIHXPLXFGZVJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2NO4/c1-2-3-4-5-14-32-21-10-6-19(7-11-21)18-33-22-12-8-20(9-13-22)27(31)34-23-15-25(28)24(17-30)26(29)16-23/h15-16,19-22H,2-14,18H2,1H3.
What are the key properties of (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate?
(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 20638183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).