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

C24H19ClN2O3 — CID 4676936

IUPAC4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccc(COc2ccc(Cl)cc2C=C2C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H19ClN2O3/c1-16-7-9-17(10-8-16)15-30-22-12-11-19(25)13-18(22)14-21-23(28)26-27(24(21)29)20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,26,28)
InChIKeyBJVRPCDLKXNJDL-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.69
Rot. Bonds5

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

4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4676936) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4676936
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccc(COc2ccc(Cl)cc2C=C2C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H19ClN2O3/c1-16-7-9-17(10-8-16)15-30-22-12-11-19(25)13-18(22)14-21-23(28)26-27(24(21)29)20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,26,28)
InChIKeyBJVRPCDLKXNJDL-UHFFFAOYSA-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

(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989541
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
ethyl 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4689371
(5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885241
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6157817
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 4237659
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4676936) is 4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1ccc(COc2ccc(Cl)cc2C=C2C(=O)NN(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is BJVRPCDLKXNJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-16-7-9-17(10-8-16)15-30-22-12-11-19(25)13-18(22)14-21-23(28)26-27(24(21)29)20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,26,28).
What are the key properties of 4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[5-chloro-2-[(4-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 4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4676936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).