[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate

C30H44F2O4 — CID 56638055

IUPAC[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
SMILESCCCC[C@@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@H](F)CCCC)CC3)cc2)CC1
InChIInChI=1S/C30H44F2O4/c1-3-5-7-27(31)29(33)35-25-17-13-23(14-18-25)21-9-11-22(12-10-21)24-15-19-26(20-16-24)36-30(34)28(32)8-6-4-2/h9-12,23-28H,3-8,13-20H2,1-2H3/t23?,24?,25?,26?,27-,28-/m1/s1
InChIKeyOXWRTDIXBCFXOO-RSLMILFBSA-N
MW506.67 g/mol
LogP7.88
Rot. Bonds12

About [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate

[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate (PubChem CID 56638055) has the molecular formula C30H44F2O4 and a molecular weight of 506.67 g/mol. Its IUPAC name is [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
PubChem CID56638055
Molecular FormulaC30H44F2O4
Molecular Weight506.67 g/mol
Exact Mass506.32
IUPAC Name[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
SMILESCCCC[C@@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@H](F)CCCC)CC3)cc2)CC1
InChIInChI=1S/C30H44F2O4/c1-3-5-7-27(31)29(33)35-25-17-13-23(14-18-25)21-9-11-22(12-10-21)24-15-19-26(20-16-24)36-30(34)28(32)8-6-4-2/h9-12,23-28H,3-8,13-20H2,1-2H3/t23?,24?,25?,26?,27-,28-/m1/s1
InChIKeyOXWRTDIXBCFXOO-RSLMILFBSA-N
XLogP7.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate with MolForge

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Related Compounds

[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
CID 56618228
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
CID 56622443
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[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-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate?
The IUPAC name of [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate (CID 56638055) is [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate.
What is the SMILES notation for [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate?
The canonical SMILES for [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate is CCCC[C@@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@H](F)CCCC)CC3)cc2)CC1.
What is the InChIKey of [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate?
The InChIKey is OXWRTDIXBCFXOO-RSLMILFBSA-N. The full InChI is InChI=1S/C30H44F2O4/c1-3-5-7-27(31)29(33)35-25-17-13-23(14-18-25)21-9-11-22(12-10-21)24-15-19-26(20-16-24)36-30(34)28(32)8-6-4-2/h9-12,23-28H,3-8,13-20H2,1-2H3/t23?,24?,25?,26?,27-,28-/m1/s1.
What are the key properties of [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate?
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate has a molecular weight of 506.67 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate is sourced from PubChem (CID 56638055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).