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

C23H16F6N2O4 — CID 10720131

IUPAC2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H16F6N2O4/c1-14(7-8-31-20(32)30-21(33)35-31)16-5-2-6-19(12-16)34-9-3-4-15-10-17(22(24,25)26)13-18(11-15)23(27,28)29/h2,5-7,10-13H,8-9H2,1H3,(H,30,32,33)/b14-7+
InChIKeyDVMBNPOSMGUJIO-VGOFMYFVSA-N
MW498.38 g/mol
LogP4.70
Rot. Bonds5

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

2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 10720131) has the molecular formula C23H16F6N2O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is 2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID10720131
Molecular FormulaC23H16F6N2O4
Molecular Weight498.38 g/mol
Exact Mass498.10
IUPAC Name2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H16F6N2O4/c1-14(7-8-31-20(32)30-21(33)35-31)16-5-2-6-19(12-16)34-9-3-4-15-10-17(22(24,25)26)13-18(11-15)23(27,28)29/h2,5-7,10-13H,8-9H2,1H3,(H,30,32,33)/b14-7+
InChIKeyDVMBNPOSMGUJIO-VGOFMYFVSA-N
XLogP4.70
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione (CID 10720131) is 2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione is C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is DVMBNPOSMGUJIO-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H16F6N2O4/c1-14(7-8-31-20(32)30-21(33)35-31)16-5-2-6-19(12-16)34-9-3-4-15-10-17(22(24,25)26)13-18(11-15)23(27,28)29/h2,5-7,10-13H,8-9H2,1H3,(H,30,32,33)/b14-7+.
What are the key properties of 2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[(E)-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 498.38 g/mol, XLogP of 4.70, 5 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-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]but-2-enyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 10720131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).