1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene

C26H26F4O2 — CID 67799885

IUPAC1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)F)c(F)c3)cc2F)cc1
InChIInChI=1S/C26H26F4O2/c1-2-3-4-5-6-15-31-21-11-7-18(8-12-21)22-13-9-19(16-23(22)27)20-10-14-25(24(28)17-20)32-26(29)30/h7-14,16-17,26H,2-6,15H2,1H3
InChIKeyGZEQZVHVMIGSIJ-UHFFFAOYSA-N
MW446.48 g/mol
LogP8.25
Rot. Bonds11

About 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene

1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene (PubChem CID 67799885) has the molecular formula C26H26F4O2 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
PubChem CID67799885
Molecular FormulaC26H26F4O2
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)F)c(F)c3)cc2F)cc1
InChIInChI=1S/C26H26F4O2/c1-2-3-4-5-6-15-31-21-11-7-18(8-12-21)22-13-9-19(16-23(22)27)20-10-14-25(24(28)17-20)32-26(29)30/h7-14,16-17,26H,2-6,15H2,1H3
InChIKeyGZEQZVHVMIGSIJ-UHFFFAOYSA-N
XLogP8.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 58.25
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-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
CID 67798957
2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
CID 14766271
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348
1-[4-(difluoromethoxy)phenyl]-2-fluoro-4-(4-propoxyphenyl)benzene
CID 67799012
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 19436415
1-(difluoromethoxy)-4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorobenzene
CID 67798587
2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene
CID 88591310
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene?
The IUPAC name of 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene (CID 67799885) is 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene is CCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)F)c(F)c3)cc2F)cc1.
What is the InChIKey of 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene?
The InChIKey is GZEQZVHVMIGSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4O2/c1-2-3-4-5-6-15-31-21-11-7-18(8-12-21)22-13-9-19(16-23(22)27)20-10-14-25(24(28)17-20)32-26(29)30/h7-14,16-17,26H,2-6,15H2,1H3.
What are the key properties of 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene?
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene has a molecular weight of 446.48 g/mol, XLogP of 8.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene is sourced from PubChem (CID 67799885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).