4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile

C26H14F4N2O2 — CID 145113470

IUPAC4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile
SMILES[H]/N=C(\Oc1ccc(-c2ccc(C#N)cc2)cc1)Oc1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C26H14F4N2O2/c27-22-13-20(9-10-21(22)18-11-23(28)25(30)24(29)12-18)34-26(32)33-19-7-5-17(6-8-19)16-3-1-15(14-31)2-4-16/h1-13,32H/b32-26+
InChIKeyHZWZSNXOOTVOGA-HMZBKAONSA-N
MW462.40 g/mol
LogP6.84
Rot. Bonds4

About 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile

4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile (PubChem CID 145113470) has the molecular formula C26H14F4N2O2 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile
PubChem CID145113470
Molecular FormulaC26H14F4N2O2
Molecular Weight462.40 g/mol
Exact Mass462.10
IUPAC Name4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile
SMILES[H]/N=C(\Oc1ccc(-c2ccc(C#N)cc2)cc1)Oc1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C26H14F4N2O2/c27-22-13-20(9-10-21(22)18-11-23(28)25(30)24(29)12-18)34-26(32)33-19-7-5-17(6-8-19)16-3-1-15(14-31)2-4-16/h1-13,32H/b32-26+
InChIKeyHZWZSNXOOTVOGA-HMZBKAONSA-N
XLogP6.84
TPSA66.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate
CID 145100592
bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] undecanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate;bis[4-(4-cyanophenyl)phenyl] heptanedioate;bis[4-(4-cyanophenyl)phenyl] nonanedioate;bis[4-(4-cyanophenyl)phenyl] undecanedioate
CID 159250381
3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate
CID 123362678
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate
CID 122593423
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate
CID 144993684
1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate
CID 149172921
4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile
CID 12040615
4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile
CID 123752779
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
CID 118260658
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
CID 118101625

Frequently Asked Questions

What is the IUPAC name of 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile?
The IUPAC name of 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile (CID 145113470) is 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile is [H]/N=C(\Oc1ccc(-c2ccc(C#N)cc2)cc1)Oc1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile?
The InChIKey is HZWZSNXOOTVOGA-HMZBKAONSA-N. The full InChI is InChI=1S/C26H14F4N2O2/c27-22-13-20(9-10-21(22)18-11-23(28)25(30)24(29)12-18)34-26(32)33-19-7-5-17(6-8-19)16-3-1-15(14-31)2-4-16/h1-13,32H/b32-26+.
What are the key properties of 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile?
4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile has a molecular weight of 462.40 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile is sourced from PubChem (CID 145113470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).