(2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid

C34H49ClFNO3 — CID 54041260

IUPAC(2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
SMILESCCCCCCCCCCc1ccc(-c2ccc(OCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)c(Cl)c2)nc1
InChIInChI=1S/C34H49ClFNO3/c1-3-5-6-7-8-9-10-12-15-27-18-20-31(37-24-27)28-19-21-32(30(35)22-28)40-25-26(4-2)23-34(36,33(38)39)29-16-13-11-14-17-29/h18-22,24,26,29H,3-17,23,25H2,1-2H3,(H,38,39)/t26?,34-/m0/s1
InChIKeyLMNBOXLDRMHPBU-BFZOCEIISA-N
MW574.22 g/mol
LogP10.25
Rot. Bonds18

About (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid

(2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid (PubChem CID 54041260) has the molecular formula C34H49ClFNO3 and a molecular weight of 574.22 g/mol. Its IUPAC name is (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
PubChem CID54041260
Molecular FormulaC34H49ClFNO3
Molecular Weight574.22 g/mol
Exact Mass573.34
IUPAC Name(2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
SMILESCCCCCCCCCCc1ccc(-c2ccc(OCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)c(Cl)c2)nc1
InChIInChI=1S/C34H49ClFNO3/c1-3-5-6-7-8-9-10-12-15-27-18-20-31(37-24-27)28-19-21-32(30(35)22-28)40-25-26(4-2)23-34(36,33(38)39)29-16-13-11-14-17-29/h18-22,24,26,29H,3-17,23,25H2,1-2H3,(H,38,39)/t26?,34-/m0/s1
InChIKeyLMNBOXLDRMHPBU-BFZOCEIISA-N
XLogP10.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.22
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid?
The IUPAC name of (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid (CID 54041260) is (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid.
What is the SMILES notation for (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid?
The canonical SMILES for (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid is CCCCCCCCCCc1ccc(-c2ccc(OCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)c(Cl)c2)nc1.
What is the InChIKey of (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid?
The InChIKey is LMNBOXLDRMHPBU-BFZOCEIISA-N. The full InChI is InChI=1S/C34H49ClFNO3/c1-3-5-6-7-8-9-10-12-15-27-18-20-31(37-24-27)28-19-21-32(30(35)22-28)40-25-26(4-2)23-34(36,33(38)39)29-16-13-11-14-17-29/h18-22,24,26,29H,3-17,23,25H2,1-2H3,(H,38,39)/t26?,34-/m0/s1.
What are the key properties of (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid?
(2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid has a molecular weight of 574.22 g/mol, XLogP of 10.25, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid is sourced from PubChem (CID 54041260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).