[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate

C18H16O3 — CID 132576918

IUPAC[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
SMILESCC(=O)O/C(=C\c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H16O3/c1-13-8-10-15(11-9-13)12-17(21-14(2)19)18(20)16-6-4-3-5-7-16/h3-12H,1-2H3/b17-12-
InChIKeySIMLNKLDUXGEOS-ATVHPVEESA-N
MW280.32 g/mol
LogP3.78
Rot. Bonds4

About [(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate

[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate (PubChem CID 132576918) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is [(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
PubChem CID132576918
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
SMILESCC(=O)O/C(=C\c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H16O3/c1-13-8-10-15(11-9-13)12-17(21-14(2)19)18(20)16-6-4-3-5-7-16/h3-12H,1-2H3/b17-12-
InChIKeySIMLNKLDUXGEOS-ATVHPVEESA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate?
The IUPAC name of [(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate (CID 132576918) is [(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate.
What is the SMILES notation for [(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate?
The canonical SMILES for [(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate is CC(=O)O/C(=C\c1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of [(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate?
The InChIKey is SIMLNKLDUXGEOS-ATVHPVEESA-N. The full InChI is InChI=1S/C18H16O3/c1-13-8-10-15(11-9-13)12-17(21-14(2)19)18(20)16-6-4-3-5-7-16/h3-12H,1-2H3/b17-12-.
What are the key properties of [(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate?
[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate has a molecular weight of 280.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate is sourced from PubChem (CID 132576918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).