1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene

C28H40F2O2 — CID 58823313

IUPAC1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(OC[C@H](F)[C@@H](F)CCCCC)cc2)cc1
InChIInChI=1S/C28H40F2O2/c1-3-5-7-8-9-11-21-31-25-17-13-23(14-18-25)24-15-19-26(20-16-24)32-22-28(30)27(29)12-10-6-4-2/h13-20,27-28H,3-12,21-22H2,1-2H3/t27-,28-/m0/s1
InChIKeyQUGDDVPFMYFUFM-NSOVKSMOSA-N
MW446.62 g/mol
LogP8.73
Rot. Bonds17

About 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene

1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene (PubChem CID 58823313) has the molecular formula C28H40F2O2 and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene.

Molecular Properties

Compound Name1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
PubChem CID58823313
Molecular FormulaC28H40F2O2
Molecular Weight446.62 g/mol
Exact Mass446.30
IUPAC Name1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(OC[C@H](F)[C@@H](F)CCCCC)cc2)cc1
InChIInChI=1S/C28H40F2O2/c1-3-5-7-8-9-11-21-31-25-17-13-23(14-18-25)24-15-19-26(20-16-24)32-22-28(30)27(29)12-10-6-4-2/h13-20,27-28H,3-12,21-22H2,1-2H3/t27-,28-/m0/s1
InChIKeyQUGDDVPFMYFUFM-NSOVKSMOSA-N
XLogP8.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 58.73
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-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
CID 18658272
8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane
CID 59790490
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
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
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate
CID 139672863
5-[(2R,3R)-2,3-difluorooctoxy]-2-(4-methylphenyl)pyridine
CID 71211319

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene?
The IUPAC name of 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene (CID 58823313) is 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene.
What is the SMILES notation for 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene?
The canonical SMILES for 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(OC[C@H](F)[C@@H](F)CCCCC)cc2)cc1.
What is the InChIKey of 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene?
The InChIKey is QUGDDVPFMYFUFM-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H40F2O2/c1-3-5-7-8-9-11-21-31-25-17-13-23(14-18-25)24-15-19-26(20-16-24)32-22-28(30)27(29)12-10-6-4-2/h13-20,27-28H,3-12,21-22H2,1-2H3/t27-,28-/m0/s1.
What are the key properties of 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene?
1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene has a molecular weight of 446.62 g/mol, XLogP of 8.73, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene is sourced from PubChem (CID 58823313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).