(2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid

C30H42FNO3 — CID 54033283

IUPAC(2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid
SMILESCCCCCCc1ccc(-c2ccc(OCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)cc2)nc1
InChIInChI=1S/C30H42FNO3/c1-3-5-6-8-11-24-14-19-28(32-21-24)25-15-17-27(18-16-25)35-22-23(4-2)20-30(31,29(33)34)26-12-9-7-10-13-26/h14-19,21,23,26H,3-13,20,22H2,1-2H3,(H,33,34)/t23?,30-/m0/s1
InChIKeyLHDAXSXUBCECSE-POYPGSECSA-N
MW483.67 g/mol
LogP8.04
Rot. Bonds14

About (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid

(2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid (PubChem CID 54033283) has the molecular formula C30H42FNO3 and a molecular weight of 483.67 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid
PubChem CID54033283
Molecular FormulaC30H42FNO3
Molecular Weight483.67 g/mol
Exact Mass483.31
IUPAC Name(2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid
SMILESCCCCCCc1ccc(-c2ccc(OCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)cc2)nc1
InChIInChI=1S/C30H42FNO3/c1-3-5-6-8-11-24-14-19-28(32-21-24)25-15-17-27(18-16-25)35-22-23(4-2)20-30(31,29(33)34)26-12-9-7-10-13-26/h14-19,21,23,26H,3-13,20,22H2,1-2H3,(H,33,34)/t23?,30-/m0/s1
InChIKeyLHDAXSXUBCECSE-POYPGSECSA-N
XLogP8.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid with MolForge

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Related Compounds

(2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
CID 70399032
2-(4-cyclododecyloxyphenyl)-5-decylpyridine
CID 67763246
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
2-[4-(7-cyclopentylheptoxy)phenyl]-5-nonylpyridine
CID 19083479
2-[4-(8-cyclopentyloctoxy)phenyl]-5-octylpyridine
CID 19083523
2-[4-(7-cyclopentylheptoxy)phenyl]-5-heptylpyridine
CID 19083555
(2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid
CID 70400294
(2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid
CID 70400283
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
5-pentyl-2-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]pyridine
CID 57192381
[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
CID 139786540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid (CID 54033283) is (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid is CCCCCCc1ccc(-c2ccc(OCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)cc2)nc1.
What is the InChIKey of (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid?
The InChIKey is LHDAXSXUBCECSE-POYPGSECSA-N. The full InChI is InChI=1S/C30H42FNO3/c1-3-5-6-8-11-24-14-19-28(32-21-24)25-15-17-27(18-16-25)35-22-23(4-2)20-30(31,29(33)34)26-12-9-7-10-13-26/h14-19,21,23,26H,3-13,20,22H2,1-2H3,(H,33,34)/t23?,30-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid?
(2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid has a molecular weight of 483.67 g/mol, XLogP of 8.04, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid is sourced from PubChem (CID 54033283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).