[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate

C16H12O3 — CID 10467367

IUPAC[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
SMILESO=C/C=C/c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C16H12O3/c17-12-6-10-13-7-4-5-11-15(13)19-16(18)14-8-2-1-3-9-14/h1-12H/b10-6+
InChIKeyQRGLVSPIIXTSIE-UXBLZVDNSA-N
MW252.27 g/mol
LogP3.12
Rot. Bonds4

About [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate

[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 10467367) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
PubChem CID10467367
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
SMILESO=C/C=C/c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C16H12O3/c17-12-6-10-13-7-4-5-11-15(13)19-16(18)14-8-2-1-3-9-14/h1-12H/b10-6+
InChIKeyQRGLVSPIIXTSIE-UXBLZVDNSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
(2-methanehydrazonoylphenyl) benzoate
CID 141428468
[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate
CID 71558614
(Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium
CID 177438129
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate
CID 57282242

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate?
The IUPAC name of [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate (CID 10467367) is [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate.
What is the SMILES notation for [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate?
The canonical SMILES for [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate is O=C/C=C/c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate?
The InChIKey is QRGLVSPIIXTSIE-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H12O3/c17-12-6-10-13-7-4-5-11-15(13)19-16(18)14-8-2-1-3-9-14/h1-12H/b10-6+.
What are the key properties of [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate?
[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 252.27 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 10467367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).