(4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione

C23H18N2O3 — CID 1021403

IUPAC(4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H18N2O3/c26-22-21(23(27)25(24-22)19-9-5-2-6-10-19)15-17-11-13-20(14-12-17)28-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,26)/b21-15+
InChIKeyADQBSLSEFQRPDM-RCCKNPSSSA-N
MW370.41 g/mol
LogP3.73
Rot. Bonds5

About (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione

(4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1021403) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1021403
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name(4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H18N2O3/c26-22-21(23(27)25(24-22)19-9-5-2-6-10-19)15-17-11-13-20(14-12-17)28-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,26)/b21-15+
InChIKeyADQBSLSEFQRPDM-RCCKNPSSSA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 1021403) is (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is ADQBSLSEFQRPDM-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-22-21(23(27)25(24-22)19-9-5-2-6-10-19)15-17-11-13-20(14-12-17)28-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,26)/b21-15+.
What are the key properties of (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 370.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1021403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).