2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile

C18H11F3N2O — CID 142503903

IUPAC2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1nc2c(/C=C/c3ccc(C(F)(F)F)cc3)ccc(C#N)c2o1
InChIInChI=1S/C18H11F3N2O/c1-11-23-16-13(6-7-14(10-22)17(16)24-11)5-2-12-3-8-15(9-4-12)18(19,20)21/h2-9H,1H3/b5-2+
InChIKeyHTQZNDLHGZAHNL-GORDUTHDSA-N
MW328.29 g/mol
LogP5.20
Rot. Bonds2

About 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile

2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 142503903) has the molecular formula C18H11F3N2O and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID142503903
Molecular FormulaC18H11F3N2O
Molecular Weight328.29 g/mol
Exact Mass328.08
IUPAC Name2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1nc2c(/C=C/c3ccc(C(F)(F)F)cc3)ccc(C#N)c2o1
InChIInChI=1S/C18H11F3N2O/c1-11-23-16-13(6-7-14(10-22)17(16)24-11)5-2-12-3-8-15(9-4-12)18(19,20)21/h2-9H,1H3/b5-2+
InChIKeyHTQZNDLHGZAHNL-GORDUTHDSA-N
XLogP5.20
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.29
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile (CID 142503903) is 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile is Cc1nc2c(/C=C/c3ccc(C(F)(F)F)cc3)ccc(C#N)c2o1.
What is the InChIKey of 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is HTQZNDLHGZAHNL-GORDUTHDSA-N. The full InChI is InChI=1S/C18H11F3N2O/c1-11-23-16-13(6-7-14(10-22)17(16)24-11)5-2-12-3-8-15(9-4-12)18(19,20)21/h2-9H,1H3/b5-2+.
What are the key properties of 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile?
2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 328.29 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 142503903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).