methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate

C24H19FO3 — CID 89121340

IUPACmethyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1/C=C/c1ccccc1C(=O)Cc1ccccc1
InChIInChI=1S/C24H19FO3/c1-28-24(27)22-14-13-20(25)16-19(22)12-11-18-9-5-6-10-21(18)23(26)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3/b12-11+
InChIKeyZREHWRFTYKTQQX-VAWYXSNFSA-N
MW374.41 g/mol
LogP5.21
Rot. Bonds6

About methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate

methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate (PubChem CID 89121340) has the molecular formula C24H19FO3 and a molecular weight of 374.41 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate
PubChem CID89121340
Molecular FormulaC24H19FO3
Molecular Weight374.41 g/mol
Exact Mass374.13
IUPAC Namemethyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1/C=C/c1ccccc1C(=O)Cc1ccccc1
InChIInChI=1S/C24H19FO3/c1-28-24(27)22-14-13-20(25)16-19(22)12-11-18-9-5-6-10-21(18)23(26)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3/b12-11+
InChIKeyZREHWRFTYKTQQX-VAWYXSNFSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-fluoro-2-[(E)-prop-1-enyl]benzoate
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1-(2-chloro-5-fluorophenyl)-2-phenylethanone
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methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate
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methyl 2-[(E)-2-ethoxyethenyl]benzoate
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methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
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methyl 2-(3-phenoxyprop-1-enyl)benzoate
CID 67414986
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CID 21075354

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate (CID 89121340) is methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate is COC(=O)c1ccc(F)cc1/C=C/c1ccccc1C(=O)Cc1ccccc1.
What is the InChIKey of methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate?
The InChIKey is ZREHWRFTYKTQQX-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H19FO3/c1-28-24(27)22-14-13-20(25)16-19(22)12-11-18-9-5-6-10-21(18)23(26)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3/b12-11+.
What are the key properties of methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate?
methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate has a molecular weight of 374.41 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(E)-2-[2-(2-phenylacetyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 89121340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).