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

C27H35FO3 — CID 56623567

IUPAC[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(c2ccc(-c3ccc(OCCC)cc3)cc2)CC1
InChIInChI=1S/C27H35FO3/c1-3-5-6-26(28)27(29)31-25-17-13-23(14-18-25)21-9-7-20(8-10-21)22-11-15-24(16-12-22)30-19-4-2/h7-12,15-16,23,25-26H,3-6,13-14,17-19H2,1-2H3/t23?,25?,26-/m0/s1
InChIKeyGZBRDGSKTKNKCB-HEIUKZKOSA-N
MW426.57 g/mol
LogP7.24
Rot. Bonds10

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

[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56623567) has the molecular formula C27H35FO3 and a molecular weight of 426.57 g/mol. Its IUPAC name is [4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56623567
Molecular FormulaC27H35FO3
Molecular Weight426.57 g/mol
Exact Mass426.26
IUPAC Name[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(c2ccc(-c3ccc(OCCC)cc3)cc2)CC1
InChIInChI=1S/C27H35FO3/c1-3-5-6-26(28)27(29)31-25-17-13-23(14-18-25)21-9-7-20(8-10-21)22-11-15-24(16-12-22)30-19-4-2/h7-12,15-16,23,25-26H,3-6,13-14,17-19H2,1-2H3/t23?,25?,26-/m0/s1
InChIKeyGZBRDGSKTKNKCB-HEIUKZKOSA-N
XLogP7.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[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-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene
CID 19436543
[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
CID 56629118

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56623567) is [4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCC[C@H](F)C(=O)OC1CCC(c2ccc(-c3ccc(OCCC)cc3)cc2)CC1.
What is the InChIKey of [4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is GZBRDGSKTKNKCB-HEIUKZKOSA-N. The full InChI is InChI=1S/C27H35FO3/c1-3-5-6-26(28)27(29)31-25-17-13-23(14-18-25)21-9-7-20(8-10-21)22-11-15-24(16-12-22)30-19-4-2/h7-12,15-16,23,25-26H,3-6,13-14,17-19H2,1-2H3/t23?,25?,26-/m0/s1.
What are the key properties of [4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 426.57 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56623567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).