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

C21H21BrN2O2 — CID 39566276

IUPAC(E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H21BrN2O2/c1-16-2-7-18(8-3-16)21(26)24-14-12-23(13-15-24)20(25)11-6-17-4-9-19(22)10-5-17/h2-11H,12-15H2,1H3/b11-6+
InChIKeyOZWOINKWEBGQPF-IZZDOVSWSA-N
MW413.32 g/mol
LogP3.76
Rot. Bonds3

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

(E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 39566276) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID39566276
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H21BrN2O2/c1-16-2-7-18(8-3-16)21(26)24-14-12-23(13-15-24)20(25)11-6-17-4-9-19(22)10-5-17/h2-11H,12-15H2,1H3/b11-6+
InChIKeyOZWOINKWEBGQPF-IZZDOVSWSA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 39566276) is (E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OZWOINKWEBGQPF-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-16-2-7-18(8-3-16)21(26)24-14-12-23(13-15-24)20(25)11-6-17-4-9-19(22)10-5-17/h2-11H,12-15H2,1H3/b11-6+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 413.32 g/mol, XLogP of 3.76, 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-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 39566276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).