1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene

C28H27F3O2 — CID 148580363

IUPAC1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene
SMILESCCC1(Oc2ccc(OC/C=C(\C)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)CC1
InChIInChI=1S/C28H27F3O2/c1-3-27(17-18-27)33-26-14-12-25(13-15-26)32-19-16-20(2)21-4-6-22(7-5-21)23-8-10-24(11-9-23)28(29,30)31/h4-16H,3,17-19H2,1-2H3/b20-16+
InChIKeyMYPXCRHSWNURNG-CAPFRKAQSA-N
MW452.52 g/mol
LogP8.18
Rot. Bonds8

About 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene

1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene (PubChem CID 148580363) has the molecular formula C28H27F3O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene.

Molecular Properties

Compound Name1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene
PubChem CID148580363
Molecular FormulaC28H27F3O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene
SMILESCCC1(Oc2ccc(OC/C=C(\C)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)CC1
InChIInChI=1S/C28H27F3O2/c1-3-27(17-18-27)33-26-14-12-25(13-15-26)32-19-16-20(2)21-4-6-22(7-5-21)23-8-10-24(11-9-23)28(29,30)31/h4-16H,3,17-19H2,1-2H3/b20-16+
InChIKeyMYPXCRHSWNURNG-CAPFRKAQSA-N
XLogP8.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene?
The IUPAC name of 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene (CID 148580363) is 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene.
What is the SMILES notation for 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene?
The canonical SMILES for 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene is CCC1(Oc2ccc(OC/C=C(\C)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)CC1.
What is the InChIKey of 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene?
The InChIKey is MYPXCRHSWNURNG-CAPFRKAQSA-N. The full InChI is InChI=1S/C28H27F3O2/c1-3-27(17-18-27)33-26-14-12-25(13-15-26)32-19-16-20(2)21-4-6-22(7-5-21)23-8-10-24(11-9-23)28(29,30)31/h4-16H,3,17-19H2,1-2H3/b20-16+.
What are the key properties of 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene?
1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene has a molecular weight of 452.52 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene is sourced from PubChem (CID 148580363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).