1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione

C19H16Cl2N2O4 — CID 5212772

IUPAC1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCCOc1c(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cccc1OC
InChIInChI=1S/C19H16Cl2N2O4/c1-3-27-17-11(5-4-6-16(17)26-2)9-13-18(24)22-23(19(13)25)12-7-8-14(20)15(21)10-12/h4-10H,3H2,1-2H3,(H,22,24)
InChIKeyVYRFGNSFUQKDDO-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.86
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione

1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 5212772) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID5212772
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCCOc1c(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cccc1OC
InChIInChI=1S/C19H16Cl2N2O4/c1-3-27-17-11(5-4-6-16(17)26-2)9-13-18(24)22-23(19(13)25)12-7-8-14(20)15(21)10-12/h4-10H,3H2,1-2H3,(H,22,24)
InChIKeyVYRFGNSFUQKDDO-UHFFFAOYSA-N
XLogP3.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.86
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

(4E)-1-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 44592356
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1270544
ethyl 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 4661261
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413854
(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1238277
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 4263112

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 5212772) is 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is CCOc1c(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cccc1OC.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is VYRFGNSFUQKDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-3-27-17-11(5-4-6-16(17)26-2)9-13-18(24)22-23(19(13)25)12-7-8-14(20)15(21)10-12/h4-10H,3H2,1-2H3,(H,22,24).
What are the key properties of 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 407.25 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 5212772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).