1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C18H12F3NO3 — CID 9457610

IUPAC1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)OCc1nc2ccccc2o1
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-8-5-12(6-9-13)7-10-17(23)24-11-16-22-14-3-1-2-4-15(14)25-16/h1-10H,11H2/b10-7+
InChIKeyZYMAYMPVTKEKPO-JXMROGBWSA-N
MW347.29 g/mol
LogP4.60
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 9457610) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID9457610
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)OCc1nc2ccccc2o1
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-8-5-12(6-9-13)7-10-17(23)24-11-16-22-14-3-1-2-4-15(14)25-16/h1-10H,11H2/b10-7+
InChIKeyZYMAYMPVTKEKPO-JXMROGBWSA-N
XLogP4.60
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9458255
1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9487790
1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 9459221
1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 9485089
(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690137
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 7802638
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935555
1,3-benzoxazol-2-ylmethyl 2-benzamidoacetate
CID 40734432
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78538027
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 30823937
benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
CID 141299715

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 9457610) is 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(C(F)(F)F)cc1)OCc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ZYMAYMPVTKEKPO-JXMROGBWSA-N. The full InChI is InChI=1S/C18H12F3NO3/c19-18(20,21)13-8-5-12(6-9-13)7-10-17(23)24-11-16-22-14-3-1-2-4-15(14)25-16/h1-10H,11H2/b10-7+.
What are the key properties of 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 347.29 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 9457610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).