(E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one

C16H15NO2 — CID 2189851

IUPAC(E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one
SMILESCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO2/c1-19-15-9-7-14(8-10-15)17-12-11-16(18)13-5-3-2-4-6-13/h2-12,17H,1H3/b12-11+
InChIKeyKCZRIODRTNJXOY-VAWYXSNFSA-N
MW253.30 g/mol
LogP3.50
Rot. Bonds5

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

(E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one (PubChem CID 2189851) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one
PubChem CID2189851
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one
SMILESCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO2/c1-19-15-9-7-14(8-10-15)17-12-11-16(18)13-5-3-2-4-6-13/h2-12,17H,1H3/b12-11+
InChIKeyKCZRIODRTNJXOY-VAWYXSNFSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-(4-methoxyanilino)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one (CID 2189851) is (E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one is COc1ccc(N/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one?
The InChIKey is KCZRIODRTNJXOY-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H15NO2/c1-19-15-9-7-14(8-10-15)17-12-11-16(18)13-5-3-2-4-6-13/h2-12,17H,1H3/b12-11+.
What are the key properties of (E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one?
(E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one has a molecular weight of 253.30 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyanilino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2189851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).