[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

C38H56F2O3 — CID 56613621

IUPAC[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1F
InChIInChI=1S/C38H56F2O3/c1-3-5-7-8-9-10-11-12-13-14-28-42-37-27-24-33(29-36(37)40)32-22-18-30(19-23-32)16-17-31-20-25-34(26-21-31)43-38(41)35(39)15-6-4-2/h18-19,22-24,27,29,31,34-35H,3-17,20-21,25-26,28H2,1-2H3/t31?,34?,35-/m0/s1
InChIKeyIALCTAPSGOSFKQ-HAKIKCNMSA-N
MW598.86 g/mol
LogP11.36
Rot. Bonds21

About [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56613621) has the molecular formula C38H56F2O3 and a molecular weight of 598.86 g/mol. Its IUPAC name is [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56613621
Molecular FormulaC38H56F2O3
Molecular Weight598.86 g/mol
Exact Mass598.42
IUPAC Name[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1F
InChIInChI=1S/C38H56F2O3/c1-3-5-7-8-9-10-11-12-13-14-28-42-37-27-24-33(29-36(37)40)32-22-18-30(19-23-32)16-17-31-20-25-34(26-21-31)43-38(41)35(39)15-6-4-2/h18-19,22-24,27,29,31,34-35H,3-17,20-21,25-26,28H2,1-2H3/t31?,34?,35-/m0/s1
InChIKeyIALCTAPSGOSFKQ-HAKIKCNMSA-N
XLogP11.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.86
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate with MolForge

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Related Compounds

[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
CID 56607554
[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631
[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611291
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
CID 56619707
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
CID 56618678
[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611968
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
CID 56612332
[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56633922

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56613621) is [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCCCCCCCCCOc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1F.
What is the InChIKey of [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is IALCTAPSGOSFKQ-HAKIKCNMSA-N. The full InChI is InChI=1S/C38H56F2O3/c1-3-5-7-8-9-10-11-12-13-14-28-42-37-27-24-33(29-36(37)40)32-22-18-30(19-23-32)16-17-31-20-25-34(26-21-31)43-38(41)35(39)15-6-4-2/h18-19,22-24,27,29,31,34-35H,3-17,20-21,25-26,28H2,1-2H3/t31?,34?,35-/m0/s1.
What are the key properties of [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 598.86 g/mol, XLogP of 11.36, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56613621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).