[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

C29H39FO3 — CID 56635326

IUPAC[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCc1ccc(-c2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1
InChIInChI=1S/C29H39FO3/c1-3-5-7-22-9-13-24(14-10-22)25-15-19-26(20-16-25)32-21-23-11-17-27(18-12-23)33-29(31)28(30)8-6-4-2/h9-10,13-16,19-20,23,27-28H,3-8,11-12,17-18,21H2,1-2H3/t23?,27?,28-/m0/s1
InChIKeyBRYJEWSUCLYZFC-ZSLIBPKHSA-N
MW454.63 g/mol
LogP7.71
Rot. Bonds12

About [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56635326) has the molecular formula C29H39FO3 and a molecular weight of 454.63 g/mol. Its IUPAC name is [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56635326
Molecular FormulaC29H39FO3
Molecular Weight454.63 g/mol
Exact Mass454.29
IUPAC Name[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCc1ccc(-c2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1
InChIInChI=1S/C29H39FO3/c1-3-5-7-22-9-13-24(14-10-22)25-15-19-26(20-16-25)32-21-23-11-17-27(18-12-23)33-29(31)28(30)8-6-4-2/h9-10,13-16,19-20,23,27-28H,3-8,11-12,17-18,21H2,1-2H3/t23?,27?,28-/m0/s1
InChIKeyBRYJEWSUCLYZFC-ZSLIBPKHSA-N
XLogP7.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate with MolForge

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Related Compounds

[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
CID 54489674
[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611968
[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624631
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[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] 4-propoxybenzoate
CID 56629118
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56635326) is [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCc1ccc(-c2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1.
What is the InChIKey of [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is BRYJEWSUCLYZFC-ZSLIBPKHSA-N. The full InChI is InChI=1S/C29H39FO3/c1-3-5-7-22-9-13-24(14-10-22)25-15-19-26(20-16-25)32-21-23-11-17-27(18-12-23)33-29(31)28(30)8-6-4-2/h9-10,13-16,19-20,23,27-28H,3-8,11-12,17-18,21H2,1-2H3/t23?,27?,28-/m0/s1.
What are the key properties of [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 454.63 g/mol, XLogP of 7.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56635326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).