(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C17H16BrNO — CID 5346216

IUPAC(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H16BrNO/c1-19(2)16-9-6-13(7-10-16)8-11-17(20)14-4-3-5-15(18)12-14/h3-12H,1-2H3/b11-8+
InChIKeyPTJZCAZOEZCNSV-DHZHZOJOSA-N
MW330.23 g/mol
LogP4.41
Rot. Bonds4

About (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 5346216) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID5346216
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H16BrNO/c1-19(2)16-9-6-13(7-10-16)8-11-17(20)14-4-3-5-15(18)12-14/h3-12H,1-2H3/b11-8+
InChIKeyPTJZCAZOEZCNSV-DHZHZOJOSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 5346216) is (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is PTJZCAZOEZCNSV-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-19(2)16-9-6-13(7-10-16)8-11-17(20)14-4-3-5-15(18)12-14/h3-12H,1-2H3/b11-8+.
What are the key properties of (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 330.23 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 5346216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).