[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate

C29H38BrFO3 — CID 56624090

IUPAC[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1Br
InChIInChI=1S/C29H38BrFO3/c1-3-5-7-19-33-28-18-15-24(20-26(28)30)23-11-9-21(10-12-23)22-13-16-25(17-14-22)34-29(32)27(31)8-6-4-2/h9-12,15,18,20,22,25,27H,3-8,13-14,16-17,19H2,1-2H3/t22?,25?,27-/m0/s1
InChIKeyBKNSVUMRXNTAOJ-BCFFDTETSA-N
MW533.52 g/mol
LogP8.78
Rot. Bonds12

About [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56624090) has the molecular formula C29H38BrFO3 and a molecular weight of 533.52 g/mol. Its IUPAC name is [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56624090
Molecular FormulaC29H38BrFO3
Molecular Weight533.52 g/mol
Exact Mass532.20
IUPAC Name[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1Br
InChIInChI=1S/C29H38BrFO3/c1-3-5-7-19-33-28-18-15-24(20-26(28)30)23-11-9-21(10-12-23)22-13-16-25(17-14-22)34-29(32)27(31)8-6-4-2/h9-12,15,18,20,22,25,27H,3-8,13-14,16-17,19H2,1-2H3/t22?,25?,27-/m0/s1
InChIKeyBKNSVUMRXNTAOJ-BCFFDTETSA-N
XLogP8.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[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-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624631
[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611291

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56624090) is [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCCOc1ccc(-c2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1Br.
What is the InChIKey of [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is BKNSVUMRXNTAOJ-BCFFDTETSA-N. The full InChI is InChI=1S/C29H38BrFO3/c1-3-5-7-19-33-28-18-15-24(20-26(28)30)23-11-9-21(10-12-23)22-13-16-25(17-14-22)34-29(32)27(31)8-6-4-2/h9-12,15,18,20,22,25,27H,3-8,13-14,16-17,19H2,1-2H3/t22?,25?,27-/m0/s1.
What are the key properties of [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 533.52 g/mol, XLogP of 8.78, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56624090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).