ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate

C21H20N2O5 — CID 3505678

IUPACethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(C=C2C(=O)NN(c3ccccc3)C2=O)c1
InChIInChI=1S/C21H20N2O5/c1-3-27-21(26)14(2)28-17-11-7-8-15(12-17)13-18-19(24)22-23(20(18)25)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H,22,24)
InChIKeyMQOTUTBSNNSMER-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.48
Rot. Bonds6

About ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate

ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate (PubChem CID 3505678) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate
PubChem CID3505678
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(C=C2C(=O)NN(c3ccccc3)C2=O)c1
InChIInChI=1S/C21H20N2O5/c1-3-27-21(26)14(2)28-17-11-7-8-15(12-17)13-18-19(24)22-23(20(18)25)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H,22,24)
InChIKeyMQOTUTBSNNSMER-UHFFFAOYSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.48
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'}

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Related Compounds

ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate
CID 126406061
(4Z)-4-[(3-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414045
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989522
methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate
CID 126405490
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
ethyl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3951825
(4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69449010
4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 695134
(4E)-4-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873153
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414291
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate (CID 3505678) is ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1cccc(C=C2C(=O)NN(c3ccccc3)C2=O)c1.
What is the InChIKey of ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate?
The InChIKey is MQOTUTBSNNSMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-27-21(26)14(2)28-17-11-7-8-15(12-17)13-18-19(24)22-23(20(18)25)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate?
ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate has a molecular weight of 380.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate is sourced from PubChem (CID 3505678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).