2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione

C21H16F6N2O4 — CID 10648183

IUPAC2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F6N2O4/c1-12(5-6-29-18(30)28-19(31)33-29)14-3-2-4-17(9-14)32-11-13-7-15(20(22,23)24)10-16(8-13)21(25,26)27/h2-5,7-10H,6,11H2,1H3,(H,28,30,31)/b12-5+
InChIKeySXVQTFJOJPTOJT-LFYBBSHMSA-N
MW474.36 g/mol
LogP4.85
Rot. Bonds6

About 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione

2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 10648183) has the molecular formula C21H16F6N2O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID10648183
Molecular FormulaC21H16F6N2O4
Molecular Weight474.36 g/mol
Exact Mass474.10
IUPAC Name2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F6N2O4/c1-12(5-6-29-18(30)28-19(31)33-29)14-3-2-4-17(9-14)32-11-13-7-15(20(22,23)24)10-16(8-13)21(25,26)27/h2-5,7-10H,6,11H2,1H3,(H,28,30,31)/b12-5+
InChIKeySXVQTFJOJPTOJT-LFYBBSHMSA-N
XLogP4.85
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione (CID 10648183) is 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione is C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is SXVQTFJOJPTOJT-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H16F6N2O4/c1-12(5-6-29-18(30)28-19(31)33-29)14-3-2-4-17(9-14)32-11-13-7-15(20(22,23)24)10-16(8-13)21(25,26)27/h2-5,7-10H,6,11H2,1H3,(H,28,30,31)/b12-5+.
What are the key properties of 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 474.36 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 10648183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).