[4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate

C26H29F7O4 — CID 22852146

IUPAC[4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate
SMILESCCCCOCC(F)(F)C(F)(F)C(F)(F)COc1ccc(-c2ccc(OC(=O)[C@@H](F)CCC)cc2)cc1
InChIInChI=1S/C26H29F7O4/c1-3-5-15-35-16-24(28,29)26(32,33)25(30,31)17-36-20-11-7-18(8-12-20)19-9-13-21(14-10-19)37-23(34)22(27)6-4-2/h7-14,22H,3-6,15-17H2,1-2H3/t22-/m0/s1
InChIKeyDWLQHQSPXMHLSL-QFIPXVFZSA-N
MW538.50 g/mol
LogP7.50
Rot. Bonds15

About [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate

[4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate (PubChem CID 22852146) has the molecular formula C26H29F7O4 and a molecular weight of 538.50 g/mol. Its IUPAC name is [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate.

Molecular Properties

Compound Name[4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate
PubChem CID22852146
Molecular FormulaC26H29F7O4
Molecular Weight538.50 g/mol
Exact Mass538.20
IUPAC Name[4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate
SMILESCCCCOCC(F)(F)C(F)(F)C(F)(F)COc1ccc(-c2ccc(OC(=O)[C@@H](F)CCC)cc2)cc1
InChIInChI=1S/C26H29F7O4/c1-3-5-15-35-16-24(28,29)26(32,33)25(30,31)17-36-20-11-7-18(8-12-20)19-9-13-21(14-10-19)37-23(34)22(27)6-4-2/h7-14,22H,3-6,15-17H2,1-2H3/t22-/m0/s1
InChIKeyDWLQHQSPXMHLSL-QFIPXVFZSA-N
XLogP7.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate with MolForge

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Related Compounds

[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate
CID 54398118
1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid
CID 22852152
2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate
CID 21180058
2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
CID 19776078
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate
CID 139672863
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
CID 102054757
[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
CID 132606363
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate
CID 22913170
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate
CID 102037735

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate?
The IUPAC name of [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate (CID 22852146) is [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate.
What is the SMILES notation for [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate?
The canonical SMILES for [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate is CCCCOCC(F)(F)C(F)(F)C(F)(F)COc1ccc(-c2ccc(OC(=O)[C@@H](F)CCC)cc2)cc1.
What is the InChIKey of [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate?
The InChIKey is DWLQHQSPXMHLSL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29F7O4/c1-3-5-15-35-16-24(28,29)26(32,33)25(30,31)17-36-20-11-7-18(8-12-20)19-9-13-21(14-10-19)37-23(34)22(27)6-4-2/h7-14,22H,3-6,15-17H2,1-2H3/t22-/m0/s1.
What are the key properties of [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate?
[4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate has a molecular weight of 538.50 g/mol, XLogP of 7.50, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate is sourced from PubChem (CID 22852146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).