(2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one

C21H21N3O3 — CID 23658215

IUPAC(2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3/c25-21(13-7-5-9-18-8-4-6-12-20(18)24(26)27)23-16-14-22(15-17-23)19-10-2-1-3-11-19/h1-13H,14-17H2/b9-5+,13-7+
InChIKeyDRSBEGHOVKMDFR-MHUSLGGSSA-N
MW363.42 g/mol
LogP3.51
Rot. Bonds5

About (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one

(2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one (PubChem CID 23658215) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one
PubChem CID23658215
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3/c25-21(13-7-5-9-18-8-4-6-12-20(18)24(26)27)23-16-14-22(15-17-23)19-10-2-1-3-11-19/h1-13H,14-17H2/b9-5+,13-7+
InChIKeyDRSBEGHOVKMDFR-MHUSLGGSSA-N
XLogP3.51
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one (CID 23658215) is (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one?
The InChIKey is DRSBEGHOVKMDFR-MHUSLGGSSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(13-7-5-9-18-8-4-6-12-20(18)24(26)27)23-16-14-22(15-17-23)19-10-2-1-3-11-19/h1-13H,14-17H2/b9-5+,13-7+.
What are the key properties of (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one?
(2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one has a molecular weight of 363.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 23658215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).