[(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate

C16H13FO2 — CID 135004942

IUPAC[(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate
SMILESCc1ccc(/C=C(/F)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13FO2/c1-12-7-9-13(10-8-12)11-15(17)19-16(18)14-5-3-2-4-6-14/h2-11H,1H3/b15-11-
InChIKeySEQQZLIEJYMQRU-PTNGSMBKSA-N
MW256.28 g/mol
LogP4.12
Rot. Bonds3

About [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate

[(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate (PubChem CID 135004942) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate.

Molecular Properties

Compound Name[(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate
PubChem CID135004942
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name[(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate
SMILESCc1ccc(/C=C(/F)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13FO2/c1-12-7-9-13(10-8-12)11-15(17)19-16(18)14-5-3-2-4-6-14/h2-11H,1H3/b15-11-
InChIKeySEQQZLIEJYMQRU-PTNGSMBKSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132576918
carbonofluoridoyl 4-methylbenzoate
CID 143461298
(Z)-3-(4-methylphenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229425
2-fluoro-3-(4-methylphenyl)prop-2-enoic acid
CID 54302276
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
N-[4-(2,2-diphenylethenyl)phenyl]-N,4-dimethylaniline
CID 14549602
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
[(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate
CID 6383558
1-[(E)-2-bromo-2-phenylethenyl]-4-methylbenzene
CID 102070400
(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 158443747
CID 58750532
CID 58750532

Frequently Asked Questions

What is the IUPAC name of [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate?
The IUPAC name of [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate (CID 135004942) is [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate.
What is the SMILES notation for [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate?
The canonical SMILES for [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate is Cc1ccc(/C=C(/F)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate?
The InChIKey is SEQQZLIEJYMQRU-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H13FO2/c1-12-7-9-13(10-8-12)11-15(17)19-16(18)14-5-3-2-4-6-14/h2-11H,1H3/b15-11-.
What are the key properties of [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate?
[(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate has a molecular weight of 256.28 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate is sourced from PubChem (CID 135004942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).