methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate

C14H11ClFNO3 — CID 175065509

IUPACmethyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C=Cc2nc(CCl)co2)c(F)c1
InChIInChI=1S/C14H11ClFNO3/c1-19-14(18)10-3-2-9(12(16)6-10)4-5-13-17-11(7-15)8-20-13/h2-6,8H,7H2,1H3
InChIKeyTZUSOCLYCLXOGI-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.51
Rot. Bonds4

About methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate

methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate (PubChem CID 175065509) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate
PubChem CID175065509
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Namemethyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C=Cc2nc(CCl)co2)c(F)c1
InChIInChI=1S/C14H11ClFNO3/c1-19-14(18)10-3-2-9(12(16)6-10)4-5-13-17-11(7-15)8-20-13/h2-6,8H,7H2,1H3
InChIKeyTZUSOCLYCLXOGI-UHFFFAOYSA-N
XLogP3.51
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid
CID 155093397
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-4-[2-(4-methoxy-3-methylphenyl)ethyl]-1,3-oxazole
CID 139970248
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate
CID 169474662
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
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
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl phenazine-2-carboxylate
CID 617185

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate (CID 175065509) is methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate is COC(=O)c1ccc(C=Cc2nc(CCl)co2)c(F)c1.
What is the InChIKey of methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate?
The InChIKey is TZUSOCLYCLXOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-19-14(18)10-3-2-9(12(16)6-10)4-5-13-17-11(7-15)8-20-13/h2-6,8H,7H2,1H3.
What are the key properties of methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate?
methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate has a molecular weight of 295.70 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate is sourced from PubChem (CID 175065509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).