(E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one

C16H12O3 — CID 5354492

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2/b8-6+
InChIKeyATKADZVINWFQOE-SOFGYWHQSA-N
MW252.27 g/mol
LogP3.31
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one (PubChem CID 5354492) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
PubChem CID5354492
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2/b8-6+
InChIKeyATKADZVINWFQOE-SOFGYWHQSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one (CID 5354492) is (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
The InChIKey is ATKADZVINWFQOE-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one has a molecular weight of 252.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5354492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).