(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C27H25BrN2O4 — CID 46497812

IUPAC(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H25BrN2O4/c1-3-19-13-18(2)14-23(15-19)33-11-12-34-25-10-9-21(28)16-20(25)17-24-26(31)29-30(27(24)32)22-7-5-4-6-8-22/h4-10,13-17H,3,11-12H2,1-2H3,(H,29,31)/b24-17-
InChIKeyKKQNUMWVFRIFFS-ULJHMMPZSA-N
MW521.41 g/mol
LogP5.24
Rot. Bonds8

About (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 46497812) has the molecular formula C27H25BrN2O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID46497812
Molecular FormulaC27H25BrN2O4
Molecular Weight521.41 g/mol
Exact Mass520.10
IUPAC Name(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H25BrN2O4/c1-3-19-13-18(2)14-23(15-19)33-11-12-34-25-10-9-21(28)16-20(25)17-24-26(31)29-30(27(24)32)22-7-5-4-6-8-22/h4-10,13-17H,3,11-12H2,1-2H3,(H,29,31)/b24-17-
InChIKeyKKQNUMWVFRIFFS-ULJHMMPZSA-N
XLogP5.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 55.24
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

(5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6174399
4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5030227
(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6147516
[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 5039815
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11221843
4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5034071
4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3451261
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403261
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69445935
[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126411632

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 46497812) is (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)c1.
What is the InChIKey of (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is KKQNUMWVFRIFFS-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H25BrN2O4/c1-3-19-13-18(2)14-23(15-19)33-11-12-34-25-10-9-21(28)16-20(25)17-24-26(31)29-30(27(24)32)22-7-5-4-6-8-22/h4-10,13-17H,3,11-12H2,1-2H3,(H,29,31)/b24-17-.
What are the key properties of (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 521.41 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 46497812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).