(2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid

C31H42F2O3 — CID 70400283

IUPAC(2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid
SMILESCCCCCOc1ccc(-c2ccc(CCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)cc2)cc1F
InChIInChI=1S/C31H42F2O3/c1-3-5-9-20-36-29-19-18-26(21-28(29)32)25-16-14-24(15-17-25)13-12-23(4-2)22-31(33,30(34)35)27-10-7-6-8-11-27/h14-19,21,23,27H,3-13,20,22H2,1-2H3,(H,34,35)/t23?,31-/m0/s1
InChIKeyCKYWIZYCQRFMFO-HPTWYVLESA-N
MW500.67 g/mol
LogP8.78
Rot. Bonds14

About (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid

(2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid (PubChem CID 70400283) has the molecular formula C31H42F2O3 and a molecular weight of 500.67 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid
PubChem CID70400283
Molecular FormulaC31H42F2O3
Molecular Weight500.67 g/mol
Exact Mass500.31
IUPAC Name(2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid
SMILESCCCCCOc1ccc(-c2ccc(CCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)cc2)cc1F
InChIInChI=1S/C31H42F2O3/c1-3-5-9-20-36-29-19-18-26(21-28(29)32)25-16-14-24(15-17-25)13-12-23(4-2)22-31(33,30(34)35)27-10-7-6-8-11-27/h14-19,21,23,27H,3-13,20,22H2,1-2H3,(H,34,35)/t23?,31-/m0/s1
InChIKeyCKYWIZYCQRFMFO-HPTWYVLESA-N
XLogP8.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid with MolForge

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Related Compounds

(2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid
CID 70400294
(2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
CID 70399032
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
(2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid
CID 54033283
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
4-(4-cyclohexylphenyl)-2-fluoro-1-pentoxybenzene
CID 173349754
1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248151
1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248140
4-(4-cyclohexylphenyl)-2-fluoro-1-octoxybenzene
CID 173349723
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid (CID 70400283) is (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid is CCCCCOc1ccc(-c2ccc(CCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)cc2)cc1F.
What is the InChIKey of (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid?
The InChIKey is CKYWIZYCQRFMFO-HPTWYVLESA-N. The full InChI is InChI=1S/C31H42F2O3/c1-3-5-9-20-36-29-19-18-26(21-28(29)32)25-16-14-24(15-17-25)13-12-23(4-2)22-31(33,30(34)35)27-10-7-6-8-11-27/h14-19,21,23,27H,3-13,20,22H2,1-2H3,(H,34,35)/t23?,31-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid?
(2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid has a molecular weight of 500.67 g/mol, XLogP of 8.78, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid is sourced from PubChem (CID 70400283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).