2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene

C34H31F4NO3 — CID 59583309

IUPAC2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(OCCCCCCCCOc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)cc1
InChIInChI=1S/C34H31F4NO3/c1-39-29-15-8-25(9-16-29)26-10-17-30(18-11-26)40-22-6-4-2-3-5-7-23-41-31-19-12-27(13-20-31)28-14-21-33(32(35)24-28)42-34(36,37)38/h8-21,24H,2-7,22-23H2
InChIKeyAYQAISHDRBJXTO-UHFFFAOYSA-N
MW577.62 g/mol
LogP10.41
Rot. Bonds14

About 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene (PubChem CID 59583309) has the molecular formula C34H31F4NO3 and a molecular weight of 577.62 g/mol. Its IUPAC name is 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene
PubChem CID59583309
Molecular FormulaC34H31F4NO3
Molecular Weight577.62 g/mol
Exact Mass577.22
IUPAC Name2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(OCCCCCCCCOc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)cc1
InChIInChI=1S/C34H31F4NO3/c1-39-29-15-8-25(9-16-29)26-10-17-30(18-11-26)40-22-6-4-2-3-5-7-23-41-31-19-12-27(13-20-31)28-14-21-33(32(35)24-28)42-34(36,37)38/h8-21,24H,2-7,22-23H2
InChIKeyAYQAISHDRBJXTO-UHFFFAOYSA-N
XLogP10.41
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532
1-isocyano-4-(4-nonoxyphenyl)benzene
CID 122401531
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol
CID 58085326
4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenol
CID 90022757
5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328856
1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 102036463
1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
CID 102208232

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene (CID 59583309) is 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene is [C-]#[N+]c1ccc(-c2ccc(OCCCCCCCCOc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)cc1.
What is the InChIKey of 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene?
The InChIKey is AYQAISHDRBJXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4NO3/c1-39-29-15-8-25(9-16-29)26-10-17-30(18-11-26)40-22-6-4-2-3-5-7-23-41-31-19-12-27(13-20-31)28-14-21-33(32(35)24-28)42-34(36,37)38/h8-21,24H,2-7,22-23H2.
What are the key properties of 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene has a molecular weight of 577.62 g/mol, XLogP of 10.41, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 59583309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).