(1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile

C24H18FNO2 — CID 132502264

IUPAC(1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile
SMILESN#C[C@]12CO[C@H](c3ccccc3)[C@H]1[C@@H]2c1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C24H18FNO2/c25-18-7-4-8-20(13-18)28-19-11-9-16(10-12-19)21-22-23(17-5-2-1-3-6-17)27-15-24(21,22)14-26/h1-13,21-23H,15H2/t21-,22+,23+,24+/m0/s1
InChIKeyPLAJVKJGVYQMBP-OLKYXYMISA-N
MW371.41 g/mol
LogP5.61
Rot. Bonds4

About (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile

(1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile (PubChem CID 132502264) has the molecular formula C24H18FNO2 and a molecular weight of 371.41 g/mol. Its IUPAC name is (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile
PubChem CID132502264
Molecular FormulaC24H18FNO2
Molecular Weight371.41 g/mol
Exact Mass371.13
IUPAC Name(1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile
SMILESN#C[C@]12CO[C@H](c3ccccc3)[C@H]1[C@@H]2c1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C24H18FNO2/c25-18-7-4-8-20(13-18)28-19-11-9-16(10-12-19)21-22-23(17-5-2-1-3-6-17)27-15-24(21,22)14-26/h1-13,21-23H,15H2/t21-,22+,23+,24+/m0/s1
InChIKeyPLAJVKJGVYQMBP-OLKYXYMISA-N
XLogP5.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-bis[3-(3-fluorophenoxy)phenoxy]benzene
CID 22338391
2-[3-(3-fluorophenoxy)phenyl]-1,3-dioxolane
CID 21071411
N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide
CID 100631339
1-methyl-2-(4-phenoxyphenyl)cyclopropane-1-carbonitrile
CID 116841997
2-[3-(4-fluorophenoxy)phenyl]-1,3-dioxolane
CID 67442762
1-fluoro-3-phenoxybenzene;1-phenoxy-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenoxy]benzene
CID 160906545
[4-(4-fluorophenoxy)phenyl]-phenyliodanium
CID 162496484
1-fluoro-3-(4-methylsulfanylphenoxy)benzene
CID 138722497
2-fluoro-5-(3-fluorophenoxy)benzoic acid
CID 170721916
1-fluoro-4-[3-[3-[3-[3-(4-fluorophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]benzene
CID 22338364
1,3-difluoro-5-phenoxybenzene
CID 13455928
3-(3-fluorophenyl)oxetane-3-carbonitrile
CID 112707055

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile?
The IUPAC name of (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile (CID 132502264) is (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile.
What is the SMILES notation for (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile?
The canonical SMILES for (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile is N#C[C@]12CO[C@H](c3ccccc3)[C@H]1[C@@H]2c1ccc(Oc2cccc(F)c2)cc1.
What is the InChIKey of (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile?
The InChIKey is PLAJVKJGVYQMBP-OLKYXYMISA-N. The full InChI is InChI=1S/C24H18FNO2/c25-18-7-4-8-20(13-18)28-19-11-9-16(10-12-19)21-22-23(17-5-2-1-3-6-17)27-15-24(21,22)14-26/h1-13,21-23H,15H2/t21-,22+,23+,24+/m0/s1.
What are the key properties of (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile?
(1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile has a molecular weight of 371.41 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R)-6-[4-(3-fluorophenoxy)phenyl]-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbonitrile is sourced from PubChem (CID 132502264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).