[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate

C26H35FO3 — CID 14692481

IUPAC[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2ccc(O[C@@H](C)CCC)c(F)c2)cc1
InChIInChI=1S/C26H35FO3/c1-4-6-7-8-9-10-12-26(28)30-23-16-13-21(14-17-23)22-15-18-25(24(27)19-22)29-20(3)11-5-2/h13-20H,4-12H2,1-3H3/t20-/m0/s1
InChIKeyRAXGWEVJRATWCD-FQEVSTJZSA-N
MW414.56 g/mol
LogP7.72
Rot. Bonds13

About [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate

[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate (PubChem CID 14692481) has the molecular formula C26H35FO3 and a molecular weight of 414.56 g/mol. Its IUPAC name is [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
PubChem CID14692481
Molecular FormulaC26H35FO3
Molecular Weight414.56 g/mol
Exact Mass414.26
IUPAC Name[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2ccc(O[C@@H](C)CCC)c(F)c2)cc1
InChIInChI=1S/C26H35FO3/c1-4-6-7-8-9-10-12-26(28)30-23-16-13-21(14-17-23)22-15-18-25(24(27)19-22)29-20(3)11-5-2/h13-20H,4-12H2,1-3H3/t20-/m0/s1
InChIKeyRAXGWEVJRATWCD-FQEVSTJZSA-N
XLogP7.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
CID 14692483
2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate
CID 19914230
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
CID 15027168
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate
CID 54235978
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate?
The IUPAC name of [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate (CID 14692481) is [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate.
What is the SMILES notation for [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate?
The canonical SMILES for [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate is CCCCCCCCC(=O)Oc1ccc(-c2ccc(O[C@@H](C)CCC)c(F)c2)cc1.
What is the InChIKey of [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate?
The InChIKey is RAXGWEVJRATWCD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35FO3/c1-4-6-7-8-9-10-12-26(28)30-23-16-13-21(14-17-23)22-15-18-25(24(27)19-22)29-20(3)11-5-2/h13-20H,4-12H2,1-3H3/t20-/m0/s1.
What are the key properties of [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate?
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate has a molecular weight of 414.56 g/mol, XLogP of 7.72, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate is sourced from PubChem (CID 14692481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).