(E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one

C17H14BrNO2 — CID 2246882

IUPAC(E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one
SMILESO=C(/C=C/NCC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2/c18-15-8-6-14(7-9-15)16(20)10-11-19-12-17(21)13-4-2-1-3-5-13/h1-11,19H,12H2/b11-10+
InChIKeyRUCFERPZNMQJAP-ZHACJKMWSA-N
MW344.21 g/mol
LogP3.62
Rot. Bonds6

About (E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one (PubChem CID 2246882) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one
PubChem CID2246882
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name(E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one
SMILESO=C(/C=C/NCC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2/c18-15-8-6-14(7-9-15)16(20)10-11-19-12-17(21)13-4-2-1-3-5-13/h1-11,19H,12H2/b11-10+
InChIKeyRUCFERPZNMQJAP-ZHACJKMWSA-N
XLogP3.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.62
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)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one (CID 2246882) is (E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one is O=C(/C=C/NCC(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one?
The InChIKey is RUCFERPZNMQJAP-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-15-8-6-14(7-9-15)16(20)10-11-19-12-17(21)13-4-2-1-3-5-13/h1-11,19H,12H2/b11-10+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one has a molecular weight of 344.21 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(phenacylamino)prop-2-en-1-one is sourced from PubChem (CID 2246882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).