[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate

C36H55F3O4 — CID 56622801

IUPAC[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
SMILESCCCCCCC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](F)CCCCCCC)CC3)c(F)c2)CC1
InChIInChI=1S/C36H55F3O4/c1-3-5-7-9-11-13-32(37)35(40)42-29-20-15-26(16-21-29)28-19-24-31(34(39)25-28)27-17-22-30(23-18-27)43-36(41)33(38)14-12-10-8-6-4-2/h19,24-27,29-30,32-33H,3-18,20-23H2,1-2H3/t26?,27?,29?,30?,32-,33-/m0/s1
InChIKeySDRRNSNETJJWFH-CIDQTRPKSA-N
MW608.83 g/mol
LogP10.36
Rot. Bonds18

About [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate

[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate (PubChem CID 56622801) has the molecular formula C36H55F3O4 and a molecular weight of 608.83 g/mol. Its IUPAC name is [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
PubChem CID56622801
Molecular FormulaC36H55F3O4
Molecular Weight608.83 g/mol
Exact Mass608.41
IUPAC Name[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
SMILESCCCCCCC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](F)CCCCCCC)CC3)c(F)c2)CC1
InChIInChI=1S/C36H55F3O4/c1-3-5-7-9-11-13-32(37)35(40)42-29-20-15-26(16-21-29)28-19-24-31(34(39)25-28)27-17-22-30(23-18-27)43-36(41)33(38)14-12-10-8-6-4-2/h19,24-27,29-30,32-33H,3-18,20-23H2,1-2H3/t26?,27?,29?,30?,32-,33-/m0/s1
InChIKeySDRRNSNETJJWFH-CIDQTRPKSA-N
XLogP10.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate with MolForge

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Related Compounds

[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-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[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-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[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-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate
CID 56633712
[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate
CID 54287945
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate?
The IUPAC name of [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate (CID 56622801) is [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate.
What is the SMILES notation for [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate?
The canonical SMILES for [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate is CCCCCCC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](F)CCCCCCC)CC3)c(F)c2)CC1.
What is the InChIKey of [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate?
The InChIKey is SDRRNSNETJJWFH-CIDQTRPKSA-N. The full InChI is InChI=1S/C36H55F3O4/c1-3-5-7-9-11-13-32(37)35(40)42-29-20-15-26(16-21-29)28-19-24-31(34(39)25-28)27-17-22-30(23-18-27)43-36(41)33(38)14-12-10-8-6-4-2/h19,24-27,29-30,32-33H,3-18,20-23H2,1-2H3/t26?,27?,29?,30?,32-,33-/m0/s1.
What are the key properties of [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate?
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate has a molecular weight of 608.83 g/mol, XLogP of 10.36, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate is sourced from PubChem (CID 56622801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).