[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate

C17H14O4 — CID 134873004

IUPAC[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate
SMILESCOC(=O)/C(=C/c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C17H14O4/c1-20-17(19)15(12-13-8-4-2-5-9-13)21-16(18)14-10-6-3-7-11-14/h2-12H,1H3/b15-12-
InChIKeyVQCXYHVLOULYEZ-QINSGFPZSA-N
MW282.30 g/mol
LogP3.06
Rot. Bonds4

About [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate

[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate (PubChem CID 134873004) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate.

Molecular Properties

Compound Name[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate
PubChem CID134873004
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate
SMILESCOC(=O)/C(=C/c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C17H14O4/c1-20-17(19)15(12-13-8-4-2-5-9-13)21-16(18)14-10-6-3-7-11-14/h2-12H,1H3/b15-12-
InChIKeyVQCXYHVLOULYEZ-QINSGFPZSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate?
The IUPAC name of [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate (CID 134873004) is [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate.
What is the SMILES notation for [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate?
The canonical SMILES for [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate is COC(=O)/C(=C/c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate?
The InChIKey is VQCXYHVLOULYEZ-QINSGFPZSA-N. The full InChI is InChI=1S/C17H14O4/c1-20-17(19)15(12-13-8-4-2-5-9-13)21-16(18)14-10-6-3-7-11-14/h2-12H,1H3/b15-12-.
What are the key properties of [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate?
[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate has a molecular weight of 282.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate is sourced from PubChem (CID 134873004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).