4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C19H15BrN2O3 — CID 3886806

IUPAC4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCOc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C19H15BrN2O3/c1-2-10-25-17-9-8-13(12-16(17)20)11-15-18(23)21-22(19(15)24)14-6-4-3-5-7-14/h2-9,11-12H,1,10H2,(H,21,23)
InChIKeyHNJFFTLGYNSGQR-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.48
Rot. Bonds5

About 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3886806) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3886806
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCOc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C19H15BrN2O3/c1-2-10-25-17-9-8-13(12-16(17)20)11-15-18(23)21-22(19(15)24)14-6-4-3-5-7-14/h2-9,11-12H,1,10H2,(H,21,23)
InChIKeyHNJFFTLGYNSGQR-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.48
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile
CID 3416958
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 3116481
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1048742
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
(4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69449010

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3886806) is 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is C=CCOc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is HNJFFTLGYNSGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-2-10-25-17-9-8-13(12-16(17)20)11-15-18(23)21-22(19(15)24)14-6-4-3-5-7-14/h2-9,11-12H,1,10H2,(H,21,23).
What are the key properties of 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 399.24 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3886806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).