[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate

C23H16N2O4 — CID 6180451

IUPAC[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C23H16N2O4/c26-21-19(22(27)25(24-21)18-12-5-2-6-13-18)15-17-11-7-8-14-20(17)29-23(28)16-9-3-1-4-10-16/h1-15H,(H,24,26)/b19-15+
InChIKeyLGMYBJHMEHBLQQ-XDJHFCHBSA-N
MW384.39 g/mol
LogP3.37
Rot. Bonds4

About [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate

[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate (PubChem CID 6180451) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
PubChem CID6180451
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C23H16N2O4/c26-21-19(22(27)25(24-21)18-12-5-2-6-13-18)15-17-11-7-8-14-20(17)29-23(28)16-9-3-1-4-10-16/h1-15H,(H,24,26)/b19-15+
InChIKeyLGMYBJHMEHBLQQ-XDJHFCHBSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 5127698
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate
CID 3552986
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 4237659
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
(4Z)-1-phenyl-4-[(2-prop-2-ynoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 124549510
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 5039815
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate (CID 6180451) is [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate is O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate?
The InChIKey is LGMYBJHMEHBLQQ-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H16N2O4/c26-21-19(22(27)25(24-21)18-12-5-2-6-13-18)15-17-11-7-8-14-20(17)29-23(28)16-9-3-1-4-10-16/h1-15H,(H,24,26)/b19-15+.
What are the key properties of [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate?
[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate has a molecular weight of 384.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 6180451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).