4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid

C13H9ClFNO3 — CID 155093397

IUPAC4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(/C=C/c2nc(CCl)co2)c(F)c1
InChIInChI=1S/C13H9ClFNO3/c14-6-10-7-19-12(16-10)4-3-8-1-2-9(13(17)18)5-11(8)15/h1-5,7H,6H2,(H,17,18)/b4-3+
InChIKeyKLDSROMFGQUVOT-ONEGZZNKSA-N
MW281.67 g/mol
LogP3.42
Rot. Bonds4

About 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid

4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid (PubChem CID 155093397) has the molecular formula C13H9ClFNO3 and a molecular weight of 281.67 g/mol. Its IUPAC name is 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid
PubChem CID155093397
Molecular FormulaC13H9ClFNO3
Molecular Weight281.67 g/mol
Exact Mass281.03
IUPAC Name4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(/C=C/c2nc(CCl)co2)c(F)c1
InChIInChI=1S/C13H9ClFNO3/c14-6-10-7-19-12(16-10)4-3-8-1-2-9(13(17)18)5-11(8)15/h1-5,7H,6H2,(H,17,18)/b4-3+
InChIKeyKLDSROMFGQUVOT-ONEGZZNKSA-N
XLogP3.42
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate
CID 175065509
[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride
CID 155093369
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid
CID 87182657
4-[2-(2,4-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
CID 141181018
4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide
CID 163542152
4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene
CID 159443762
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole
CID 155093363
4-chloro-3-fluorobenzoic acid
CID 2736536
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 155093404
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid (CID 155093397) is 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid is O=C(O)c1ccc(/C=C/c2nc(CCl)co2)c(F)c1.
What is the InChIKey of 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid?
The InChIKey is KLDSROMFGQUVOT-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H9ClFNO3/c14-6-10-7-19-12(16-10)4-3-8-1-2-9(13(17)18)5-11(8)15/h1-5,7H,6H2,(H,17,18)/b4-3+.
What are the key properties of 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid?
4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid has a molecular weight of 281.67 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 155093397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).