2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid

C18H12F3NO4 — CID 162649738

IUPAC2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)13-8-5-11(6-9-13)4-7-12-2-1-3-14-16(12)26-17(25)22(14)10-15(23)24/h1-9H,10H2,(H,23,24)/b7-4+
InChIKeyXDOBRMXHVPYYHR-QPJJXVBHSA-N
MW363.29 g/mol
LogP3.87
Rot. Bonds4

About 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid

2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162649738) has the molecular formula C18H12F3NO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162649738
Molecular FormulaC18H12F3NO4
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)13-8-5-11(6-9-13)4-7-12-2-1-3-14-16(12)26-17(25)22(14)10-15(23)24/h1-9H,10H2,(H,23,24)/b7-4+
InChIKeyXDOBRMXHVPYYHR-QPJJXVBHSA-N
XLogP3.87
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
3-[2-(Methylphenylamino)-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]benzoxazole-2(3H)-one
CID 70693298
N-methyl-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70697418
5-Methyl-3-(2-o-tolyloxy-ethyl)-3H-benzooxazol-2-one
CID 851216
5-Methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
CID 2130277
3-Phenethyl-3H-benzooxazol-2-one
CID 651817
3-(2-ethoxybenzyl)-5-methyl-1,3-benzoxazol-2(3H)-one
CID 851212
3-[4-(N-Benzyl-N-methylamino)butyl]benzo[d]oxazol-2(3H)-one
CID 44249191

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid (CID 162649738) is 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is XDOBRMXHVPYYHR-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H12F3NO4/c19-18(20,21)13-8-5-11(6-9-13)4-7-12-2-1-3-14-16(12)26-17(25)22(14)10-15(23)24/h1-9H,10H2,(H,23,24)/b7-4+.
What are the key properties of 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid?
2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 363.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162649738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).