2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene

C40H48F2O3 — CID 56630470

IUPAC2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(Oc3ccc(-c4ccc(OCCCCCCCC)cc4)cc3F)c(F)c2)cc1
InChIInChI=1S/C40H48F2O3/c1-3-5-7-9-11-13-27-43-35-21-15-31(16-22-35)33-19-25-39(37(41)29-33)45-40-26-20-34(30-38(40)42)32-17-23-36(24-18-32)44-28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyWTEWYGMVLASFSB-UHFFFAOYSA-N
MW614.82 g/mol
LogP12.57
Rot. Bonds20

About 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene

2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene (PubChem CID 56630470) has the molecular formula C40H48F2O3 and a molecular weight of 614.82 g/mol. Its IUPAC name is 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
PubChem CID56630470
Molecular FormulaC40H48F2O3
Molecular Weight614.82 g/mol
Exact Mass614.36
IUPAC Name2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(Oc3ccc(-c4ccc(OCCCCCCCC)cc4)cc3F)c(F)c2)cc1
InChIInChI=1S/C40H48F2O3/c1-3-5-7-9-11-13-27-43-35-21-15-31(16-22-35)33-19-25-39(37(41)29-33)45-40-26-20-34(30-38(40)42)32-17-23-36(24-18-32)44-28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyWTEWYGMVLASFSB-UHFFFAOYSA-N
XLogP12.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
CID 67798957
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
CID 67799885
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene
CID 88591310

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene?
The IUPAC name of 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene (CID 56630470) is 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene.
What is the SMILES notation for 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene?
The canonical SMILES for 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(Oc3ccc(-c4ccc(OCCCCCCCC)cc4)cc3F)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene?
The InChIKey is WTEWYGMVLASFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2O3/c1-3-5-7-9-11-13-27-43-35-21-15-31(16-22-35)33-19-25-39(37(41)29-33)45-40-26-20-34(30-38(40)42)32-17-23-36(24-18-32)44-28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3.
What are the key properties of 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene?
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene has a molecular weight of 614.82 g/mol, XLogP of 12.57, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene is sourced from PubChem (CID 56630470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).