1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one

C24H22BrN3O — CID 18357123

IUPAC1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C24H22BrN3O/c1-18(24(29)20-2-6-21(25)7-3-20)19-4-8-22(9-5-19)27-14-16-28(17-15-27)23-10-12-26-13-11-23/h2-13H,1,14-17H2
InChIKeyMKEOAEMUVXDQRW-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.07
Rot. Bonds5

About 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one

1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 18357123) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one
PubChem CID18357123
Molecular FormulaC24H22BrN3O
Molecular Weight448.36 g/mol
Exact Mass447.09
IUPAC Name1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C24H22BrN3O/c1-18(24(29)20-2-6-21(25)7-3-20)19-4-8-22(9-5-19)27-14-16-28(17-15-27)23-10-12-26-13-11-23/h2-13H,1,14-17H2
InChIKeyMKEOAEMUVXDQRW-UHFFFAOYSA-N
XLogP5.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 18357123) is 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one is C=C(C(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is MKEOAEMUVXDQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O/c1-18(24(29)20-2-6-21(25)7-3-20)19-4-8-22(9-5-19)27-14-16-28(17-15-27)23-10-12-26-13-11-23/h2-13H,1,14-17H2.
What are the key properties of 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one?
1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 448.36 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18357123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).