1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C17H11BrFNO3 — CID 9458255

IUPAC1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OCc1nc2ccccc2o1
InChIInChI=1S/C17H11BrFNO3/c18-12-6-7-13(19)11(9-12)5-8-17(21)22-10-16-20-14-3-1-2-4-15(14)23-16/h1-9H,10H2/b8-5+
InChIKeyNTXAASVAJVJIOB-VMPITWQZSA-N
MW376.18 g/mol
LogP4.49
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 9458255) has the molecular formula C17H11BrFNO3 and a molecular weight of 376.18 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID9458255
Molecular FormulaC17H11BrFNO3
Molecular Weight376.18 g/mol
Exact Mass374.99
IUPAC Name1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OCc1nc2ccccc2o1
InChIInChI=1S/C17H11BrFNO3/c18-12-6-7-13(19)11(9-12)5-8-17(21)22-10-16-20-14-3-1-2-4-15(14)23-16/h1-9H,10H2/b8-5+
InChIKeyNTXAASVAJVJIOB-VMPITWQZSA-N
XLogP4.49
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 54.49
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-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9487790
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7972028
1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457610
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
CID 7504648
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7486605
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55551565
1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 9459221
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 9485089
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650782

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 9458255) is 1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cc(Br)ccc1F)OCc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is NTXAASVAJVJIOB-VMPITWQZSA-N. The full InChI is InChI=1S/C17H11BrFNO3/c18-12-6-7-13(19)11(9-12)5-8-17(21)22-10-16-20-14-3-1-2-4-15(14)23-16/h1-9H,10H2/b8-5+.
What are the key properties of 1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 376.18 g/mol, XLogP of 4.49, 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-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9458255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).