1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene

C28H41FO2 — CID 22844425

IUPAC1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(OC[C@@H](F)CCCCCC)cc2)cc1
InChIInChI=1S/C28H41FO2/c1-3-5-7-9-10-12-22-30-27-18-14-24(15-19-27)25-16-20-28(21-17-25)31-23-26(29)13-11-8-6-4-2/h14-21,26H,3-13,22-23H2,1-2H3/t26-/m0/s1
InChIKeyWXASXVZMOQGEGN-SANMLTNESA-N
MW428.63 g/mol
LogP8.78
Rot. Bonds17

About 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene

1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene (PubChem CID 22844425) has the molecular formula C28H41FO2 and a molecular weight of 428.63 g/mol. Its IUPAC name is 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene.

Molecular Properties

Compound Name1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
PubChem CID22844425
Molecular FormulaC28H41FO2
Molecular Weight428.63 g/mol
Exact Mass428.31
IUPAC Name1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(OC[C@@H](F)CCCCCC)cc2)cc1
InChIInChI=1S/C28H41FO2/c1-3-5-7-9-10-12-22-30-27-18-14-24(15-19-27)25-16-20-28(21-17-25)31-23-26(29)13-11-8-6-4-2/h14-21,26H,3-13,22-23H2,1-2H3/t26-/m0/s1
InChIKeyWXASXVZMOQGEGN-SANMLTNESA-N
XLogP8.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.63
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(2-fluorodecoxy)-2-(4-hexoxyphenyl)pyridine
CID 139772001
5-(2-fluorooctoxy)-2-(4-nonoxyphenyl)pyridine
CID 139772041
1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 58823313
4-(2-fluorooctoxy)phenol
CID 14401559
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene?
The IUPAC name of 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene (CID 22844425) is 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene.
What is the SMILES notation for 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene?
The canonical SMILES for 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(OC[C@@H](F)CCCCCC)cc2)cc1.
What is the InChIKey of 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene?
The InChIKey is WXASXVZMOQGEGN-SANMLTNESA-N. The full InChI is InChI=1S/C28H41FO2/c1-3-5-7-9-10-12-22-30-27-18-14-24(15-19-27)25-16-20-28(21-17-25)31-23-26(29)13-11-8-6-4-2/h14-21,26H,3-13,22-23H2,1-2H3/t26-/m0/s1.
What are the key properties of 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene?
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene has a molecular weight of 428.63 g/mol, XLogP of 8.78, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene is sourced from PubChem (CID 22844425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).