(E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one

C20H18BrClN2O2 — CID 73330414

IUPAC(E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H18BrClN2O2/c21-17-6-1-15(2-7-17)3-10-19(25)23-11-13-24(14-12-23)20(26)16-4-8-18(22)9-5-16/h1-10H,11-14H2/b10-3+
InChIKeyRTJCRZWNBVUVNL-XCVCLJGOSA-N
MW433.73 g/mol
LogP4.10
Rot. Bonds3

About (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330414) has the molecular formula C20H18BrClN2O2 and a molecular weight of 433.73 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID73330414
Molecular FormulaC20H18BrClN2O2
Molecular Weight433.73 g/mol
Exact Mass432.02
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H18BrClN2O2/c21-17-6-1-15(2-7-17)3-10-19(25)23-11-13-24(14-12-23)20(26)16-4-8-18(22)9-5-16/h1-10H,11-14H2/b10-3+
InChIKeyRTJCRZWNBVUVNL-XCVCLJGOSA-N
XLogP4.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.73
LogP ≤ 54.10
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-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73169083
1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140
1-(4-Chlorobenzoyl)-4-methylpiperazine
CID 792974
N-[2-(4-bromophenyl)-2-oxoethyl]-4-chlorobenzamide
CID 335179
1-(3-Chlorobenzoyl)-4-(2-fluorobenzoyl)piperazine
CID 660542
N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-bromo-N-methylbenzamide
CID 71699787
(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 73330413
4-Benzyl-1-(4-bromobenzoyl)piperidine
CID 984595
4-chloro-N-(3-methoxypropyl)-N-((3S)-1-(2-phenylethyl)piperidin-3-yl)benzamide
CID 23644580
[4-(3-Bromo-benzoyl)-piperazin-1-yl]-(3-bromo-phenyl)-methanone
CID 237579
1-(3-Chlorobenzoyl)-4-(2-fluorobenzyl)piperazine
CID 717254
(4-Benzylpiperazin-1-yl)-[1-(4-bromobenzoyl)piperidin-4-yl]methanone
CID 1209997

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 73330414) is (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RTJCRZWNBVUVNL-XCVCLJGOSA-N. The full InChI is InChI=1S/C20H18BrClN2O2/c21-17-6-1-15(2-7-17)3-10-19(25)23-11-13-24(14-12-23)20(26)16-4-8-18(22)9-5-16/h1-10H,11-14H2/b10-3+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 433.73 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).