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

C26H20F6N2O6 — CID 11387539

IUPAC2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCOc1cc(Cn2oc(=O)[nH]c2=O)cc(OCc2ccc(C(F)(F)F)cc2)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F6N2O6/c1-37-20-10-17(12-34-23(35)33-24(36)40-34)11-21(38-13-15-2-6-18(7-3-15)25(27,28)29)22(20)39-14-16-4-8-19(9-5-16)26(30,31)32/h2-11H,12-14H2,1H3,(H,33,35,36)
InChIKeyKTHBGKZJIUICKR-UHFFFAOYSA-N
MW570.44 g/mol
LogP5.38
Rot. Bonds9

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

2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 11387539) has the molecular formula C26H20F6N2O6 and a molecular weight of 570.44 g/mol. Its IUPAC name is 2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID11387539
Molecular FormulaC26H20F6N2O6
Molecular Weight570.44 g/mol
Exact Mass570.12
IUPAC Name2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCOc1cc(Cn2oc(=O)[nH]c2=O)cc(OCc2ccc(C(F)(F)F)cc2)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F6N2O6/c1-37-20-10-17(12-34-23(35)33-24(36)40-34)11-21(38-13-15-2-6-18(7-3-15)25(27,28)29)22(20)39-14-16-4-8-19(9-5-16)26(30,31)32/h2-11H,12-14H2,1H3,(H,33,35,36)
InChIKeyKTHBGKZJIUICKR-UHFFFAOYSA-N
XLogP5.38
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 11387539) is 2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is COc1cc(Cn2oc(=O)[nH]c2=O)cc(OCc2ccc(C(F)(F)F)cc2)c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is KTHBGKZJIUICKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O6/c1-37-20-10-17(12-34-23(35)33-24(36)40-34)11-21(38-13-15-2-6-18(7-3-15)25(27,28)29)22(20)39-14-16-4-8-19(9-5-16)26(30,31)32/h2-11H,12-14H2,1H3,(H,33,35,36).
What are the key properties of 2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 570.44 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4,5-bis[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 11387539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).