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

C20H17ClN2O4 — CID 3116481

IUPAC1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESC=CCOc1ccc(C=C2C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H17ClN2O4/c1-3-10-27-17-9-4-13(12-18(17)26-2)11-16-19(24)22-23(20(16)25)15-7-5-14(21)6-8-15/h3-9,11-12H,1,10H2,2H3,(H,22,24)
InChIKeyQBSXRUSQEQGREE-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.37
Rot. Bonds6

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

1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 3116481) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID3116481
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESC=CCOc1ccc(C=C2C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H17ClN2O4/c1-3-10-27-17-9-4-13(12-18(17)26-2)11-16-19(24)22-23(20(16)25)15-7-5-14(21)6-8-15/h3-9,11-12H,1,10H2,2H3,(H,22,24)
InChIKeyQBSXRUSQEQGREE-UHFFFAOYSA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.37
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': '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

(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
(4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 1007293
4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 5029168
(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 1016125
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3886806
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 7300955
(4E)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989534
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2865683
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 3116481) is 1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione is C=CCOc1ccc(C=C2C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is QBSXRUSQEQGREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-3-10-27-17-9-4-13(12-18(17)26-2)11-16-19(24)22-23(20(16)25)15-7-5-14(21)6-8-15/h3-9,11-12H,1,10H2,2H3,(H,22,24).
What are the key properties of 1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 384.82 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 3116481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).