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

C19H19Br2NO2 — CID 52920861

IUPAC(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C19H19Br2NO2/c1-3-22(4-2)15-8-5-13(6-9-15)7-10-18(23)16-11-14(20)12-17(21)19(16)24/h5-12,24H,3-4H2,1-2H3/b10-7+
InChIKeyXQIBVSDHENUNGA-JXMROGBWSA-N
MW453.17 g/mol
LogP5.66
Rot. Bonds6

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

(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one (PubChem CID 52920861) has the molecular formula C19H19Br2NO2 and a molecular weight of 453.17 g/mol. Its IUPAC name is (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
PubChem CID52920861
Molecular FormulaC19H19Br2NO2
Molecular Weight453.17 g/mol
Exact Mass450.98
IUPAC Name(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C19H19Br2NO2/c1-3-22(4-2)15-8-5-13(6-9-15)7-10-18(23)16-11-14(20)12-17(21)19(16)24/h5-12,24H,3-4H2,1-2H3/b10-7+
InChIKeyXQIBVSDHENUNGA-JXMROGBWSA-N
XLogP5.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.17
LogP ≤ 55.66
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

(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 159272302
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 7594013
(E)-3-[4-[(E)-3-[4-(diethylamino)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11574132
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 7314658
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
(Z)-3-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707390
(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 11487096
(Z)-3-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54604270

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one (CID 52920861) is (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The InChIKey is XQIBVSDHENUNGA-JXMROGBWSA-N. The full InChI is InChI=1S/C19H19Br2NO2/c1-3-22(4-2)15-8-5-13(6-9-15)7-10-18(23)16-11-14(20)12-17(21)19(16)24/h5-12,24H,3-4H2,1-2H3/b10-7+.
What are the key properties of (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one has a molecular weight of 453.17 g/mol, XLogP of 5.66, 6 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-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52920861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).