(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C17H15Br2NO2 — CID 11487096

IUPAC(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C17H15Br2NO2/c1-20(2)13-6-3-11(4-7-13)5-8-16(21)12-9-14(18)17(22)15(19)10-12/h3-10,22H,1-2H3/b8-5+
InChIKeyOIJKSGAPETUVDX-VMPITWQZSA-N
MW425.12 g/mol
LogP4.88
Rot. Bonds4

About (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 11487096) has the molecular formula C17H15Br2NO2 and a molecular weight of 425.12 g/mol. Its IUPAC name is (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID11487096
Molecular FormulaC17H15Br2NO2
Molecular Weight425.12 g/mol
Exact Mass422.95
IUPAC Name(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C17H15Br2NO2/c1-20(2)13-6-3-11(4-7-13)5-8-16(21)12-9-14(18)17(22)15(19)10-12/h3-10,22H,1-2H3/b8-5+
InChIKeyOIJKSGAPETUVDX-VMPITWQZSA-N
XLogP4.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
(E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 11731191
(E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 86647091
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
CID 67867669
3-[4-(dimethylamino)phenyl]-1-[4-(2-hydroxyethoxy)phenyl]prop-2-en-1-one
CID 54566704
1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742
(E)-1-[4-(2-aminoethoxy)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 102366350
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
CID 52920861
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 11487096) is (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is OIJKSGAPETUVDX-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15Br2NO2/c1-20(2)13-6-3-11(4-7-13)5-8-16(21)12-9-14(18)17(22)15(19)10-12/h3-10,22H,1-2H3/b8-5+.
What are the key properties of (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 425.12 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11487096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).