[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate

C35H48FNO3 — CID 56609277

IUPAC[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1C#N
InChIInChI=1S/C35H48FNO3/c1-3-5-7-8-9-10-11-12-24-39-34-23-20-30(25-31(34)26-37)29-16-14-27(15-17-29)28-18-21-32(22-19-28)40-35(38)33(36)13-6-4-2/h14-17,20,23,25,28,32-33H,3-13,18-19,21-22,24H2,1-2H3/t28?,32?,33-/m0/s1
InChIKeyNOKZKKNESWFZLW-JEPYXASLSA-N
MW549.77 g/mol
LogP9.84
Rot. Bonds17

About [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56609277) has the molecular formula C35H48FNO3 and a molecular weight of 549.77 g/mol. Its IUPAC name is [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56609277
Molecular FormulaC35H48FNO3
Molecular Weight549.77 g/mol
Exact Mass549.36
IUPAC Name[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1C#N
InChIInChI=1S/C35H48FNO3/c1-3-5-7-8-9-10-11-12-24-39-34-23-20-30(25-31(34)26-37)29-16-14-27(15-17-29)28-18-21-32(22-19-28)40-35(38)33(36)13-6-4-2/h14-17,20,23,25,28,32-33H,3-13,18-19,21-22,24H2,1-2H3/t28?,32?,33-/m0/s1
InChIKeyNOKZKKNESWFZLW-JEPYXASLSA-N
XLogP9.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.77
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[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
5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile
CID 173349800
[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54095339
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56609277) is [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCCCCCCCOc1ccc(-c2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1C#N.
What is the InChIKey of [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is NOKZKKNESWFZLW-JEPYXASLSA-N. The full InChI is InChI=1S/C35H48FNO3/c1-3-5-7-8-9-10-11-12-24-39-34-23-20-30(25-31(34)26-37)29-16-14-27(15-17-29)28-18-21-32(22-19-28)40-35(38)33(36)13-6-4-2/h14-17,20,23,25,28,32-33H,3-13,18-19,21-22,24H2,1-2H3/t28?,32?,33-/m0/s1.
What are the key properties of [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 549.77 g/mol, XLogP of 9.84, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56609277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).