(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one

C19H17BrClFN2O — CID 26365764

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H17BrClFN2O/c20-15-5-6-18(22)14(12-15)4-7-19(25)24-10-8-23(9-11-24)17-3-1-2-16(21)13-17/h1-7,12-13H,8-11H2/b7-4+
InChIKeyVRQRGAXFBLLOIO-QPJJXVBHSA-N
MW423.71 g/mol
LogP4.60
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 26365764) has the molecular formula C19H17BrClFN2O and a molecular weight of 423.71 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID26365764
Molecular FormulaC19H17BrClFN2O
Molecular Weight423.71 g/mol
Exact Mass422.02
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H17BrClFN2O/c20-15-5-6-18(22)14(12-15)4-7-19(25)24-10-8-23(9-11-24)17-3-1-2-16(21)13-17/h1-7,12-13H,8-11H2/b7-4+
InChIKeyVRQRGAXFBLLOIO-QPJJXVBHSA-N
XLogP4.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.71
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-aminophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84552178
(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041312
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399492
3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 75067343
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56535574
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9081273
methyl (E)-4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 851909

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one (CID 26365764) is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1F)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VRQRGAXFBLLOIO-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17BrClFN2O/c20-15-5-6-18(22)14(12-15)4-7-19(25)24-10-8-23(9-11-24)17-3-1-2-16(21)13-17/h1-7,12-13H,8-11H2/b7-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 423.71 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26365764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).