1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene

C36H47F3O2 — CID 101044437

IUPAC1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC[C@H](F)CCCCCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C36H47F3O2/c1-3-5-7-9-10-11-12-14-26-40-31-20-16-28(17-21-31)33-24-25-34(36(39)35(33)38)29-18-22-32(23-19-29)41-27-30(37)15-13-8-6-4-2/h16-25,30H,3-15,26-27H2,1-2H3/t30-/m1/s1
InChIKeyHWFYPBLOVDZGHT-SSEXGKCCSA-N
MW568.76 g/mol
LogP11.51
Rot. Bonds20

About 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene

1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene (PubChem CID 101044437) has the molecular formula C36H47F3O2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene.

Molecular Properties

Compound Name1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
PubChem CID101044437
Molecular FormulaC36H47F3O2
Molecular Weight568.76 g/mol
Exact Mass568.35
IUPAC Name1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC[C@H](F)CCCCCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C36H47F3O2/c1-3-5-7-9-10-11-12-14-26-40-31-20-16-28(17-21-31)33-24-25-34(36(39)35(33)38)29-18-22-32(23-19-29)41-27-30(37)15-13-8-6-4-2/h16-25,30H,3-15,26-27H2,1-2H3/t30-/m1/s1
InChIKeyHWFYPBLOVDZGHT-SSEXGKCCSA-N
XLogP11.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 511.51
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
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
5-(2-fluorooctoxy)-2-(4-nonoxyphenyl)pyridine
CID 139772041
5-(2-fluorodecoxy)-2-(4-hexoxyphenyl)pyridine
CID 139772001
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
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
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776

Frequently Asked Questions

What is the IUPAC name of 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene?
The IUPAC name of 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene (CID 101044437) is 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene.
What is the SMILES notation for 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene?
The canonical SMILES for 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene is CCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC[C@H](F)CCCCCC)cc3)c(F)c2F)cc1.
What is the InChIKey of 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene?
The InChIKey is HWFYPBLOVDZGHT-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H47F3O2/c1-3-5-7-9-10-11-12-14-26-40-31-20-16-28(17-21-31)33-24-25-34(36(39)35(33)38)29-18-22-32(23-19-29)41-27-30(37)15-13-8-6-4-2/h16-25,30H,3-15,26-27H2,1-2H3/t30-/m1/s1.
What are the key properties of 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene?
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene has a molecular weight of 568.76 g/mol, XLogP of 11.51, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene is sourced from PubChem (CID 101044437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).