(2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid

C33H46ClFO4 — CID 70399032

IUPAC(2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(OCC(CC)C[C@](F)(C(=O)O)C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C33H46ClFO4/c1-3-5-6-7-8-12-21-38-31-20-17-27(22-30(31)34)26-15-18-29(19-16-26)39-24-25(4-2)23-33(35,32(36)37)28-13-10-9-11-14-28/h15-20,22,25,28H,3-14,21,23-24H2,1-2H3,(H,36,37)/t25?,33-/m1/s1
InChIKeyCZDCRTZGYFZFMC-SARHOQKNSA-N
MW561.18 g/mol
LogP9.91
Rot. Bonds17

About (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid

(2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid (PubChem CID 70399032) has the molecular formula C33H46ClFO4 and a molecular weight of 561.18 g/mol. Its IUPAC name is (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid.

Molecular Properties

Compound Name(2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
PubChem CID70399032
Molecular FormulaC33H46ClFO4
Molecular Weight561.18 g/mol
Exact Mass560.31
IUPAC Name(2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(OCC(CC)C[C@](F)(C(=O)O)C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C33H46ClFO4/c1-3-5-6-7-8-12-21-38-31-20-17-27(22-30(31)34)26-15-18-29(19-16-26)39-24-25(4-2)23-33(35,32(36)37)28-13-10-9-11-14-28/h15-20,22,25,28H,3-14,21,23-24H2,1-2H3,(H,36,37)/t25?,33-/m1/s1
InChIKeyCZDCRTZGYFZFMC-SARHOQKNSA-N
XLogP9.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.18
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid
CID 54033283
2-chloro-4-[4-(2-cyclohexylethyl)phenyl]-1-hexoxybenzene
CID 173349932
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid?
The IUPAC name of (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid (CID 70399032) is (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid.
What is the SMILES notation for (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid?
The canonical SMILES for (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid is CCCCCCCCOc1ccc(-c2ccc(OCC(CC)C[C@](F)(C(=O)O)C3CCCCC3)cc2)cc1Cl.
What is the InChIKey of (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid?
The InChIKey is CZDCRTZGYFZFMC-SARHOQKNSA-N. The full InChI is InChI=1S/C33H46ClFO4/c1-3-5-6-7-8-12-21-38-31-20-17-27(22-30(31)34)26-15-18-29(19-16-26)39-24-25(4-2)23-33(35,32(36)37)28-13-10-9-11-14-28/h15-20,22,25,28H,3-14,21,23-24H2,1-2H3,(H,36,37)/t25?,33-/m1/s1.
What are the key properties of (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid?
(2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid has a molecular weight of 561.18 g/mol, XLogP of 9.91, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid is sourced from PubChem (CID 70399032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).