(E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one

C16H13BrO2 — CID 122401366

IUPAC(E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C=C(/Oc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H13BrO2/c1-12(18)11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-11H,1H3/b16-11+
InChIKeyANGQMDAQRBWMPM-LFIBNONCSA-N
MW317.18 g/mol
LogP4.46
Rot. Bonds4

About (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one

(E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one (PubChem CID 122401366) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one
PubChem CID122401366
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name(E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C=C(/Oc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H13BrO2/c1-12(18)11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-11H,1H3/b16-11+
InChIKeyANGQMDAQRBWMPM-LFIBNONCSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one (CID 122401366) is (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one is CC(=O)/C=C(/Oc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one?
The InChIKey is ANGQMDAQRBWMPM-LFIBNONCSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-12(18)11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-11H,1H3/b16-11+.
What are the key properties of (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one?
(E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one has a molecular weight of 317.18 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 122401366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).