4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid

C23H24N2O5 — CID 154944558

IUPAC4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
SMILESC=CCC1(COCc2ccccc2)C(=O)N(C(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-2-13-23(17-30-16-18-9-5-3-6-10-18)21(27)24(14-15-25(23)22(28)29)20(26)19-11-7-4-8-12-19/h2-12H,1,13-17H2,(H,28,29)
InChIKeyXOLAQLNHCMIZLN-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.18
Rot. Bonds7

About 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid

4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid (PubChem CID 154944558) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
PubChem CID154944558
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
SMILESC=CCC1(COCc2ccccc2)C(=O)N(C(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-2-13-23(17-30-16-18-9-5-3-6-10-18)21(27)24(14-15-25(23)22(28)29)20(26)19-11-7-4-8-12-19/h2-12H,1,13-17H2,(H,28,29)
InChIKeyXOLAQLNHCMIZLN-UHFFFAOYSA-N
XLogP3.18
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid?
The IUPAC name of 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid (CID 154944558) is 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid is C=CCC1(COCc2ccccc2)C(=O)N(C(=O)c2ccccc2)CCN1C(=O)O.
What is the InChIKey of 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid?
The InChIKey is XOLAQLNHCMIZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-13-23(17-30-16-18-9-5-3-6-10-18)21(27)24(14-15-25(23)22(28)29)20(26)19-11-7-4-8-12-19/h2-12H,1,13-17H2,(H,28,29).
What are the key properties of 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid?
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154944558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).