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

C26H32F2O3 — CID 56607354

IUPAC[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)cc2)CC1
InChIInChI=1S/C26H32F2O3/c1-3-5-6-23(27)26(29)31-22-14-11-19(12-15-22)18-7-9-20(10-8-18)21-13-16-25(30-4-2)24(28)17-21/h7-10,13,16-17,19,22-23H,3-6,11-12,14-15H2,1-2H3/t19?,22?,23-/m0/s1
InChIKeyQHMMYDOZDUNDKM-HXJXPZHGSA-N
MW430.54 g/mol
LogP6.99
Rot. Bonds9

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

[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56607354) has the molecular formula C26H32F2O3 and a molecular weight of 430.54 g/mol. Its IUPAC name is [4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56607354
Molecular FormulaC26H32F2O3
Molecular Weight430.54 g/mol
Exact Mass430.23
IUPAC Name[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)cc2)CC1
InChIInChI=1S/C26H32F2O3/c1-3-5-6-23(27)26(29)31-22-14-11-19(12-15-22)18-7-9-20(10-8-18)21-13-16-25(30-4-2)24(28)17-21/h7-10,13,16-17,19,22-23H,3-6,11-12,14-15H2,1-2H3/t19?,22?,23-/m0/s1
InChIKeyQHMMYDOZDUNDKM-HXJXPZHGSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56633922
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
1-ethoxy-2-fluoro-4-[4-(4-prop-2-enoxycyclohexyl)phenyl]benzene
CID 138459505

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56607354) is [4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCC[C@H](F)C(=O)OC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)cc2)CC1.
What is the InChIKey of [4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is QHMMYDOZDUNDKM-HXJXPZHGSA-N. The full InChI is InChI=1S/C26H32F2O3/c1-3-5-6-23(27)26(29)31-22-14-11-19(12-15-22)18-7-9-20(10-8-18)21-13-16-25(30-4-2)24(28)17-21/h7-10,13,16-17,19,22-23H,3-6,11-12,14-15H2,1-2H3/t19?,22?,23-/m0/s1.
What are the key properties of [4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 430.54 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56607354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).