(4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione

C20H18N2O3 — CID 2253512

IUPAC(4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESC=CCOc1ccccc1/C=C1/C(=O)NN(c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H18N2O3/c1-3-12-25-18-7-5-4-6-15(18)13-17-19(23)21-22(20(17)24)16-10-8-14(2)9-11-16/h3-11,13H,1,12H2,2H3,(H,21,23)/b17-13-
InChIKeyJNONDGBKXPEGDH-LGMDPLHJSA-N
MW334.38 g/mol
LogP3.02
Rot. Bonds5

About (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione

(4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 2253512) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID2253512
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESC=CCOc1ccccc1/C=C1/C(=O)NN(c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H18N2O3/c1-3-12-25-18-7-5-4-6-15(18)13-17-19(23)21-22(20(17)24)16-10-8-14(2)9-11-16/h3-11,13H,1,12H2,2H3,(H,21,23)/b17-13-
InChIKeyJNONDGBKXPEGDH-LGMDPLHJSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.02
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': 'isolated_alkene', '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

1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1238277
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253882
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
ethyl 2-[2-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 4295043
(4Z)-1-phenyl-4-[(2-prop-2-ynoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 124549510
ethyl 2-[2-[(Z)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 1016366
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
CID 2869483

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 2253512) is (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione is C=CCOc1ccccc1/C=C1/C(=O)NN(c2ccc(C)cc2)C1=O.
What is the InChIKey of (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is JNONDGBKXPEGDH-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-3-12-25-18-7-5-4-6-15(18)13-17-19(23)21-22(20(17)24)16-10-8-14(2)9-11-16/h3-11,13H,1,12H2,2H3,(H,21,23)/b17-13-.
What are the key properties of (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 334.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2253512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).