(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione

C21H21BrN2O4 — CID 2267871

IUPAC(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione
SMILESCCOc1c(Br)cc(/C=C2\C(=O)NN(c3ccc(CC)cc3)C2=O)cc1OC
InChIInChI=1S/C21H21BrN2O4/c1-4-13-6-8-15(9-7-13)24-21(26)16(20(25)23-24)10-14-11-17(22)19(28-5-2)18(12-14)27-3/h6-12H,4-5H2,1-3H3,(H,23,25)/b16-10+
InChIKeyRESWTZRQSHUOGY-MHWRWJLKSA-N
MW445.31 g/mol
LogP3.88
Rot. Bonds6

About (4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione

(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione (PubChem CID 2267871) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione
PubChem CID2267871
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione
SMILESCCOc1c(Br)cc(/C=C2\C(=O)NN(c3ccc(CC)cc3)C2=O)cc1OC
InChIInChI=1S/C21H21BrN2O4/c1-4-13-6-8-15(9-7-13)24-21(26)16(20(25)23-24)10-14-11-17(22)19(28-5-2)18(12-14)27-3/h6-12H,4-5H2,1-3H3,(H,23,25)/b16-10+
InChIKeyRESWTZRQSHUOGY-MHWRWJLKSA-N
XLogP3.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.88
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

(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124531350
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989508
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073
(4E)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 98454902
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
(4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1317999
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1310862
(5E)-5-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383690

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione (CID 2267871) is (4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione is CCOc1c(Br)cc(/C=C2\C(=O)NN(c3ccc(CC)cc3)C2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione?
The InChIKey is RESWTZRQSHUOGY-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-4-13-6-8-15(9-7-13)24-21(26)16(20(25)23-24)10-14-11-17(22)19(28-5-2)18(12-14)27-3/h6-12H,4-5H2,1-3H3,(H,23,25)/b16-10+.
What are the key properties of (4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione?
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione has a molecular weight of 445.31 g/mol, XLogP of 3.88, 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-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2267871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).