[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate

C26H33FO3 — CID 56609874

IUPAC[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(c2ccc(-c3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C26H33FO3/c1-3-5-6-25(27)26(28)30-24-17-13-22(14-18-24)20-9-7-19(8-10-20)21-11-15-23(16-12-21)29-4-2/h7-12,15-16,22,24-25H,3-6,13-14,17-18H2,1-2H3/t22?,24?,25-/m0/s1
InChIKeyCFBXUXDPXKISBC-DWJCEPTDSA-N
MW412.55 g/mol
LogP6.85
Rot. Bonds9

About [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56609874) has the molecular formula C26H33FO3 and a molecular weight of 412.55 g/mol. Its IUPAC name is [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56609874
Molecular FormulaC26H33FO3
Molecular Weight412.55 g/mol
Exact Mass412.24
IUPAC Name[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(c2ccc(-c3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C26H33FO3/c1-3-5-6-25(27)26(28)30-24-17-13-22(14-18-24)20-9-7-19(8-10-20)21-11-15-23(16-12-21)29-4-2/h7-12,15-16,22,24-25H,3-6,13-14,17-18H2,1-2H3/t22?,24?,25-/m0/s1
InChIKeyCFBXUXDPXKISBC-DWJCEPTDSA-N
XLogP6.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[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-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56609874) is [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCC[C@H](F)C(=O)OC1CCC(c2ccc(-c3ccc(OCC)cc3)cc2)CC1.
What is the InChIKey of [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is CFBXUXDPXKISBC-DWJCEPTDSA-N. The full InChI is InChI=1S/C26H33FO3/c1-3-5-6-25(27)26(28)30-24-17-13-22(14-18-24)20-9-7-19(8-10-20)21-11-15-23(16-12-21)29-4-2/h7-12,15-16,22,24-25H,3-6,13-14,17-18H2,1-2H3/t22?,24?,25-/m0/s1.
What are the key properties of [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 412.55 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56609874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).