(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C24H19BrN2O4 — CID 6111406

IUPAC(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H19BrN2O4/c1-30-21-14-17(13-20(25)22(21)31-15-16-8-4-2-5-9-16)12-19-23(28)26-27(24(19)29)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,26,28)/b19-12+
InChIKeyBSRTYQXOHMXTGL-XDHOZWIPSA-N
MW479.33 g/mol
LogP4.50
Rot. Bonds6

About (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 6111406) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID6111406
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H19BrN2O4/c1-30-21-14-17(13-20(25)22(21)31-15-16-8-4-2-5-9-16)12-19-23(28)26-27(24(19)29)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,26,28)/b19-12+
InChIKeyBSRTYQXOHMXTGL-XDHOZWIPSA-N
XLogP4.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.50
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'}

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Related Compounds

(4Z)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409326
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124553411
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione
CID 2267871
5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 3127596
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126404196
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989508
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4005172
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550380

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 6111406) is (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is BSRTYQXOHMXTGL-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-30-21-14-17(13-20(25)22(21)31-15-16-8-4-2-5-9-16)12-19-23(28)26-27(24(19)29)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,26,28)/b19-12+.
What are the key properties of (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 479.33 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6111406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).