(E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one

C20H22BrFN2O — CID 68744625

IUPAC(E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1ccc(/C=C/C(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C20H22BrFN2O/c1-23(2)12-13-24(3)17-8-4-15(5-9-17)6-11-20(25)18-10-7-16(21)14-19(18)22/h4-11,14H,12-13H2,1-3H3/b11-6+
InChIKeyHKMBLKHJSLQZBR-IZZDOVSWSA-N
MW405.31 g/mol
LogP4.48
Rot. Bonds7

About (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one

(E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (PubChem CID 68744625) has the molecular formula C20H22BrFN2O and a molecular weight of 405.31 g/mol. Its IUPAC name is (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
PubChem CID68744625
Molecular FormulaC20H22BrFN2O
Molecular Weight405.31 g/mol
Exact Mass404.09
IUPAC Name(E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1ccc(/C=C/C(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C20H22BrFN2O/c1-23(2)12-13-24(3)17-8-4-15(5-9-17)6-11-20(25)18-10-7-16(21)14-19(18)22/h4-11,14H,12-13H2,1-3H3/b11-6+
InChIKeyHKMBLKHJSLQZBR-IZZDOVSWSA-N
XLogP4.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (CID 68744625) is (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is CN(C)CCN(C)c1ccc(/C=C/C(=O)c2ccc(Br)cc2F)cc1.
What is the InChIKey of (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The InChIKey is HKMBLKHJSLQZBR-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H22BrFN2O/c1-23(2)12-13-24(3)17-8-4-15(5-9-17)6-11-20(25)18-10-7-16(21)14-19(18)22/h4-11,14H,12-13H2,1-3H3/b11-6+.
What are the key properties of (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
(E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one has a molecular weight of 405.31 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).