[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

C32H47BrF2O6 — CID 56624631

IUPAC[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(COc2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)c(Br)c2)CC1
InChIInChI=1S/C32H47BrF2O6/c1-3-5-7-28(34)31(36)40-24-13-9-22(10-14-24)20-38-26-17-18-30(27(33)19-26)39-21-23-11-15-25(16-12-23)41-32(37)29(35)8-6-4-2/h17-19,22-25,28-29H,3-16,20-21H2,1-2H3/t22?,23?,24?,25?,28-,29-/m0/s1
InChIKeyQVWVWPQBRZYJBB-WEZGQCIMSA-N
MW645.62 g/mol
LogP8.47
Rot. Bonds16

About [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56624631) has the molecular formula C32H47BrF2O6 and a molecular weight of 645.62 g/mol. Its IUPAC name is [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56624631
Molecular FormulaC32H47BrF2O6
Molecular Weight645.62 g/mol
Exact Mass644.25
IUPAC Name[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(COc2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)c(Br)c2)CC1
InChIInChI=1S/C32H47BrF2O6/c1-3-5-7-28(34)31(36)40-24-13-9-22(10-14-24)20-38-26-17-18-30(27(33)19-26)39-21-23-11-15-25(16-12-23)41-32(37)29(35)8-6-4-2/h17-19,22-25,28-29H,3-16,20-21H2,1-2H3/t22?,23?,24?,25?,28-,29-/m0/s1
InChIKeyQVWVWPQBRZYJBB-WEZGQCIMSA-N
XLogP8.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.62
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate with MolForge

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Launch Full Analysis

Related Compounds

[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56633922
[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54095339
[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
CID 54489674
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611291
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354

Frequently Asked Questions

What is the IUPAC name of [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56624631) is [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCC[C@H](F)C(=O)OC1CCC(COc2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)c(Br)c2)CC1.
What is the InChIKey of [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is QVWVWPQBRZYJBB-WEZGQCIMSA-N. The full InChI is InChI=1S/C32H47BrF2O6/c1-3-5-7-28(34)31(36)40-24-13-9-22(10-14-24)20-38-26-17-18-30(27(33)19-26)39-21-23-11-15-25(16-12-23)41-32(37)29(35)8-6-4-2/h17-19,22-25,28-29H,3-16,20-21H2,1-2H3/t22?,23?,24?,25?,28-,29-/m0/s1.
What are the key properties of [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 645.62 g/mol, XLogP of 8.47, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56624631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).