(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C28H21BrN2O4 — CID 126408057

IUPAC(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H21BrN2O4/c1-34-25-16-21(29)14-20(15-24-27(32)30-31(28(24)33)22-11-3-2-4-12-22)26(25)35-17-19-10-7-9-18-8-5-6-13-23(18)19/h2-16H,17H2,1H3,(H,30,32)/b24-15-
InChIKeyACENCVOHTHDAMX-IWIPYMOSSA-N
MW529.39 g/mol
LogP5.65
Rot. Bonds6

About (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126408057) has the molecular formula C28H21BrN2O4 and a molecular weight of 529.39 g/mol. Its IUPAC name is (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID126408057
Molecular FormulaC28H21BrN2O4
Molecular Weight529.39 g/mol
Exact Mass528.07
IUPAC Name(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H21BrN2O4/c1-34-25-16-21(29)14-20(15-24-27(32)30-31(28(24)33)22-11-3-2-4-12-22)26(25)35-17-19-10-7-9-18-8-5-6-13-23(18)19/h2-16H,17H2,1H3,(H,30,32)/b24-15-
InChIKeyACENCVOHTHDAMX-IWIPYMOSSA-N
XLogP5.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.39
LogP ≤ 55.65
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-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404206
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413854
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126413056
2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 124552403
4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5042594
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412920
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3469074
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403261

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126408057) is (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1cccc2ccccc12.
What is the InChIKey of (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is ACENCVOHTHDAMX-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H21BrN2O4/c1-34-25-16-21(29)14-20(15-24-27(32)30-31(28(24)33)22-11-3-2-4-12-22)26(25)35-17-19-10-7-9-18-8-5-6-13-23(18)19/h2-16H,17H2,1H3,(H,30,32)/b24-15-.
What are the key properties of (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 529.39 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126408057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).