2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

C23H23N3O7 — CID 17186923

IUPAC2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)OCCOc1ccccc1
InChIInChI=1S/C23H23N3O7/c27-21(11-8-17-6-9-18(10-7-17)26(30)31)25-13-12-24-23(29)20(25)16-22(28)33-15-14-32-19-4-2-1-3-5-19/h1-11,20H,12-16H2,(H,24,29)/b11-8+
InChIKeyLANXMWNZPYUYSH-DHZHZOJOSA-N
MW453.45 g/mol
LogP1.95
Rot. Bonds9

About 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17186923) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17186923
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)OCCOc1ccccc1
InChIInChI=1S/C23H23N3O7/c27-21(11-8-17-6-9-18(10-7-17)26(30)31)25-13-12-24-23(29)20(25)16-22(28)33-15-14-32-19-4-2-1-3-5-19/h1-11,20H,12-16H2,(H,24,29)/b11-8+
InChIKeyLANXMWNZPYUYSH-DHZHZOJOSA-N
XLogP1.95
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186949
2-phenoxyethyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17176261
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17176001
2-phenylethyl 2-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17195483
ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 905610
2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate
CID 54794777
2-phenoxyethyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate
CID 6234147
butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298121
2-phenylethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947708
2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960091
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (CID 17186923) is 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is LANXMWNZPYUYSH-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23N3O7/c27-21(11-8-17-6-9-18(10-7-17)26(30)31)25-13-12-24-23(29)20(25)16-22(28)33-15-14-32-19-4-2-1-3-5-19/h1-11,20H,12-16H2,(H,24,29)/b11-8+.
What are the key properties of 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 453.45 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17186923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).