3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one

C26H25ClN2O2 — CID 1321834

IUPAC3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(=Cc3ccccc3Cl)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H25ClN2O2/c1-31-23-13-11-22(12-14-23)28-15-17-29(18-16-28)26(30)24(20-7-3-2-4-8-20)19-21-9-5-6-10-25(21)27/h2-14,19H,15-18H2,1H3
InChIKeyKTRHWPZLUAUWMC-UHFFFAOYSA-N
MW432.95 g/mol
LogP5.24
Rot. Bonds5

About 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one

3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one (PubChem CID 1321834) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one
PubChem CID1321834
Molecular FormulaC26H25ClN2O2
Molecular Weight432.95 g/mol
Exact Mass432.16
IUPAC Name3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(=Cc3ccccc3Cl)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H25ClN2O2/c1-31-23-13-11-22(12-14-23)28-15-17-29(18-16-28)26(30)24(20-7-3-2-4-8-20)19-21-9-5-6-10-25(21)27/h2-14,19H,15-18H2,1H3
InChIKeyKTRHWPZLUAUWMC-UHFFFAOYSA-N
XLogP5.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3-dichlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158405
(E)-3-(2-chlorophenyl)-N-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1334364
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 108986682
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-diphenylprop-2-en-1-one
CID 6294212
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 46555322
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 78775420
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one
CID 108759839
[2-(2-chlorophenyl)cyclopropyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51291775
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one (CID 1321834) is 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one is COc1ccc(N2CCN(C(=O)C(=Cc3ccccc3Cl)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one?
The InChIKey is KTRHWPZLUAUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-31-23-13-11-22(12-14-23)28-15-17-29(18-16-28)26(30)24(20-7-3-2-4-8-20)19-21-9-5-6-10-25(21)27/h2-14,19H,15-18H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one?
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one has a molecular weight of 432.95 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one is sourced from PubChem (CID 1321834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).