(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C24H19ClN2O3 — CID 989541

IUPAC(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccccc1COc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C24H19ClN2O3/c1-16-7-5-6-8-17(16)15-30-22-12-11-19(25)13-18(22)14-21-23(28)26-27(24(21)29)20-9-3-2-4-10-20/h2-14H,15H2,1H3,(H,26,28)/b21-14-
InChIKeyXKMHTTVJXNITFH-STZFKDTASA-N
MW418.88 g/mol
LogP4.69
Rot. Bonds5

About (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 989541) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID989541
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccccc1COc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C24H19ClN2O3/c1-16-7-5-6-8-17(16)15-30-22-12-11-19(25)13-18(22)14-21-23(28)26-27(24(21)29)20-9-3-2-4-10-20/h2-14H,15H2,1H3,(H,26,28)/b21-14-
InChIKeyXKMHTTVJXNITFH-STZFKDTASA-N
XLogP4.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
ethyl 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4689371
(4E)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989534
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3949317
(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6157817
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 17379340
[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 4237659
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
(4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404206
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989508

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 989541) is (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1ccccc1COc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is XKMHTTVJXNITFH-STZFKDTASA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-16-7-5-6-8-17(16)15-30-22-12-11-19(25)13-18(22)14-21-23(28)26-27(24(21)29)20-9-3-2-4-10-20/h2-14H,15H2,1H3,(H,26,28)/b21-14-.
What are the key properties of (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 418.88 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 989541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).