[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate

C30H49FO3 — CID 56633428

IUPAC[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCCCCCCCCOc1ccc(C2CCC(OC(=O)[C@@H](F)CCCC)CC2)cc1
InChIInChI=1S/C30H49FO3/c1-3-5-7-8-9-10-11-12-13-14-24-33-27-20-16-25(17-21-27)26-18-22-28(23-19-26)34-30(32)29(31)15-6-4-2/h16-17,20-21,26,28-29H,3-15,18-19,22-24H2,1-2H3/t26?,28?,29-/m0/s1
InChIKeyHSFQZYPNJDECCH-VAVIJBCFSA-N
MW476.72 g/mol
LogP9.08
Rot. Bonds18

About [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate

[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56633428) has the molecular formula C30H49FO3 and a molecular weight of 476.72 g/mol. Its IUPAC name is [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56633428
Molecular FormulaC30H49FO3
Molecular Weight476.72 g/mol
Exact Mass476.37
IUPAC Name[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCCCCCCCCOc1ccc(C2CCC(OC(=O)[C@@H](F)CCCC)CC2)cc1
InChIInChI=1S/C30H49FO3/c1-3-5-7-8-9-10-11-12-13-14-24-33-27-20-16-25(17-21-27)26-18-22-28(23-19-26)34-30(32)29(31)15-6-4-2/h16-17,20-21,26,28-29H,3-15,18-19,22-24H2,1-2H3/t26?,28?,29-/m0/s1
InChIKeyHSFQZYPNJDECCH-VAVIJBCFSA-N
XLogP9.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.72
LogP ≤ 59.08
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-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
[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-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 18659029
[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
CID 56618228
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278

Frequently Asked Questions

What is the IUPAC name of [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate (CID 56633428) is [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate is CCCCCCCCCCCCOc1ccc(C2CCC(OC(=O)[C@@H](F)CCCC)CC2)cc1.
What is the InChIKey of [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is HSFQZYPNJDECCH-VAVIJBCFSA-N. The full InChI is InChI=1S/C30H49FO3/c1-3-5-7-8-9-10-11-12-13-14-24-33-27-20-16-25(17-21-27)26-18-22-28(23-19-26)34-30(32)29(31)15-6-4-2/h16-17,20-21,26,28-29H,3-15,18-19,22-24H2,1-2H3/t26?,28?,29-/m0/s1.
What are the key properties of [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate?
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 476.72 g/mol, XLogP of 9.08, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56633428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).