(4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C28H28N2O4 — CID 50873153

IUPAC(4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(C)(C)c1ccc(OCCOc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)cc1
InChIInChI=1S/C28H28N2O4/c1-28(2,3)21-12-14-23(15-13-21)33-16-17-34-24-11-7-8-20(18-24)19-25-26(31)29-30(27(25)32)22-9-5-4-6-10-22/h4-15,18-19H,16-17H2,1-3H3,(H,29,31)/b25-19+
InChIKeyYMISSWPCRSRGGM-NCELDCMTSA-N
MW456.54 g/mol
LogP4.90
Rot. Bonds7

About (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 50873153) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID50873153
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(C)(C)c1ccc(OCCOc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)cc1
InChIInChI=1S/C28H28N2O4/c1-28(2,3)21-12-14-23(15-13-21)33-16-17-34-24-11-7-8-20(18-24)19-25-26(31)29-30(27(25)32)22-9-5-4-6-10-22/h4-15,18-19H,16-17H2,1-3H3,(H,29,31)/b25-19+
InChIKeyYMISSWPCRSRGGM-NCELDCMTSA-N
XLogP4.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.90
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': 'Aliphatic_long_chain', '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-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414045
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989522
5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4031810
(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate
CID 3505678
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 695134
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779
(4E)-4-[[3-chloro-5-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6304325
(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1360867
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 50873153) is (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CC(C)(C)c1ccc(OCCOc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)cc1.
What is the InChIKey of (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is YMISSWPCRSRGGM-NCELDCMTSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-28(2,3)21-12-14-23(15-13-21)33-16-17-34-24-11-7-8-20(18-24)19-25-26(31)29-30(27(25)32)22-9-5-4-6-10-22/h4-15,18-19H,16-17H2,1-3H3,(H,29,31)/b25-19+.
What are the key properties of (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 456.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 50873153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).