[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate

C39H59F2NO4 — CID 18960278

IUPAC[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
SMILESCCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCCC)CC3)c(C#N)c2)CC1
InChIInChI=1S/C39H59F2NO4/c1-3-5-7-9-11-13-15-36(40)38(43)45-33-22-17-29(18-23-33)31-21-26-35(32(27-31)28-42)30-19-24-34(25-20-30)46-39(44)37(41)16-14-12-10-8-6-4-2/h21,26-27,29-30,33-34,36-37H,3-20,22-25H2,1-2H3
InChIKeyNTBFCXRWLLSHHF-UHFFFAOYSA-N
MW643.90 g/mol
LogP10.87
Rot. Bonds20

About [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate

[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate (PubChem CID 18960278) has the molecular formula C39H59F2NO4 and a molecular weight of 643.90 g/mol. Its IUPAC name is [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate.

Molecular Properties

Compound Name[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
PubChem CID18960278
Molecular FormulaC39H59F2NO4
Molecular Weight643.90 g/mol
Exact Mass643.44
IUPAC Name[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
SMILESCCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCCC)CC3)c(C#N)c2)CC1
InChIInChI=1S/C39H59F2NO4/c1-3-5-7-9-11-13-15-36(40)38(43)45-33-22-17-29(18-23-33)31-21-26-35(32(27-31)28-42)30-19-24-34(25-20-30)46-39(44)37(41)16-14-12-10-8-6-4-2/h21,26-27,29-30,33-34,36-37H,3-20,22-25H2,1-2H3
InChIKeyNTBFCXRWLLSHHF-UHFFFAOYSA-N
XLogP10.87
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.90
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate 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-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate
CID 56633712
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
CID 56618228
[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate
CID 22846796
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
CID 18960221
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate
CID 56616838
[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate
CID 54287945

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
The IUPAC name of [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate (CID 18960278) is [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate.
What is the SMILES notation for [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
The canonical SMILES for [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate is CCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCCC)CC3)c(C#N)c2)CC1.
What is the InChIKey of [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
The InChIKey is NTBFCXRWLLSHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59F2NO4/c1-3-5-7-9-11-13-15-36(40)38(43)45-33-22-17-29(18-23-33)31-21-26-35(32(27-31)28-42)30-19-24-34(25-20-30)46-39(44)37(41)16-14-12-10-8-6-4-2/h21,26-27,29-30,33-34,36-37H,3-20,22-25H2,1-2H3.
What are the key properties of [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate has a molecular weight of 643.90 g/mol, XLogP of 10.87, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate is sourced from PubChem (CID 18960278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).