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

C17H17NO2 — CID 2246727

IUPAC(E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one
SMILESCCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO2/c1-2-20-16-10-8-15(9-11-16)18-13-12-17(19)14-6-4-3-5-7-14/h3-13,18H,2H2,1H3/b13-12+
InChIKeyRWQZECLPWSYUBJ-OUKQBFOZSA-N
MW267.33 g/mol
LogP3.89
Rot. Bonds6

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

(E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one (PubChem CID 2246727) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one
PubChem CID2246727
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one
SMILESCCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO2/c1-2-20-16-10-8-15(9-11-16)18-13-12-17(19)14-6-4-3-5-7-14/h3-13,18H,2H2,1H3/b13-12+
InChIKeyRWQZECLPWSYUBJ-OUKQBFOZSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.89
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-ethoxyanilino)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one (CID 2246727) is (E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one is CCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one?
The InChIKey is RWQZECLPWSYUBJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-20-16-10-8-15(9-11-16)18-13-12-17(19)14-6-4-3-5-7-14/h3-13,18H,2H2,1H3/b13-12+.
What are the key properties of (E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one?
(E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one has a molecular weight of 267.33 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyanilino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2246727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).