(E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one

C17H16O3 — CID 5354494

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H16O3/c1-19-16-11-9-13(12-17(16)20-2)8-10-15(18)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-8+
InChIKeyLSHZPTCZLWATBZ-CSKARUKUSA-N
MW268.31 g/mol
LogP3.60
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 5354494) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
PubChem CID5354494
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H16O3/c1-19-16-11-9-13(12-17(16)20-2)8-10-15(18)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-8+
InChIKeyLSHZPTCZLWATBZ-CSKARUKUSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.60
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-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one (CID 5354494) is (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is LSHZPTCZLWATBZ-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16O3/c1-19-16-11-9-13(12-17(16)20-2)8-10-15(18)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 268.31 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5354494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).