[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate

C21H19ClN2O5 — CID 1105591

IUPAC[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C=C2C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(C)=O
InChIInChI=1S/C21H19ClN2O5/c1-4-28-19-10-14(6-8-18(19)29-13(3)25)9-16-20(26)23-24(21(16)27)15-7-5-12(2)17(22)11-15/h5-11H,4H2,1-3H3,(H,23,26)
InChIKeyRLHWGECDSHZPPG-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.43
Rot. Bonds5

About [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate

[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate (PubChem CID 1105591) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate
PubChem CID1105591
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C=C2C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(C)=O
InChIInChI=1S/C21H19ClN2O5/c1-4-28-19-10-14(6-8-18(19)29-13(3)25)9-16-20(26)23-24(21(16)27)15-7-5-12(2)17(22)11-15/h5-11H,4H2,1-3H3,(H,23,26)
InChIKeyRLHWGECDSHZPPG-UHFFFAOYSA-N
XLogP3.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414
ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 134612750
[4-[[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 3111750
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1049047
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 124550138
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 3953410
ethyl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3951825

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate?
The IUPAC name of [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate (CID 1105591) is [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate.
What is the SMILES notation for [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate?
The canonical SMILES for [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate is CCOc1cc(C=C2C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(C)=O.
What is the InChIKey of [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate?
The InChIKey is RLHWGECDSHZPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-4-28-19-10-14(6-8-18(19)29-13(3)25)9-16-20(26)23-24(21(16)27)15-7-5-12(2)17(22)11-15/h5-11H,4H2,1-3H3,(H,23,26).
What are the key properties of [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate?
[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate has a molecular weight of 414.85 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate is sourced from PubChem (CID 1105591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).