ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate

C26H30N2O8 — CID 11488880

IUPACethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate
SMILESCCCOc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(OC[C@@H](O)[C@@H](O)C(=O)OCC)c1C
InChIInChI=1S/C26H30N2O8/c1-4-13-35-21-12-11-17(23(16(21)3)36-15-20(29)22(30)26(33)34-5-2)14-19-24(31)27-28(25(19)32)18-9-7-6-8-10-18/h6-12,14,20,22,29-30H,4-5,13,15H2,1-3H3,(H,27,31)/b19-14+/t20-,22-/m1/s1
InChIKeyRGLHYUMFEFVNRC-DLZWTQKGSA-N
MW498.53 g/mol
LogP1.91
Rot. Bonds11

About ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate

ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate (PubChem CID 11488880) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate
PubChem CID11488880
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Nameethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate
SMILESCCCOc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(OC[C@@H](O)[C@@H](O)C(=O)OCC)c1C
InChIInChI=1S/C26H30N2O8/c1-4-13-35-21-12-11-17(23(16(21)3)36-15-20(29)22(30)26(33)34-5-2)14-19-24(31)27-28(25(19)32)18-9-7-6-8-10-18/h6-12,14,20,22,29-30H,4-5,13,15H2,1-3H3,(H,27,31)/b19-14+/t20-,22-/m1/s1
InChIKeyRGLHYUMFEFVNRC-DLZWTQKGSA-N
XLogP1.91
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69445935
(4Z)-4-[[2-(3-hydroxypropoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69446913
(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11221843
(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 11302579
4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 69446713
(4E)-1-phenyl-4-[(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 11337860
ethyl 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4689371
ethyl 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 4661261
ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate
CID 126406061
4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 11209346
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate?
The IUPAC name of ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate (CID 11488880) is ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate.
What is the SMILES notation for ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate?
The canonical SMILES for ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate is CCCOc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(OC[C@@H](O)[C@@H](O)C(=O)OCC)c1C.
What is the InChIKey of ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate?
The InChIKey is RGLHYUMFEFVNRC-DLZWTQKGSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-4-13-35-21-12-11-17(23(16(21)3)36-15-20(29)22(30)26(33)34-5-2)14-19-24(31)27-28(25(19)32)18-9-7-6-8-10-18/h6-12,14,20,22,29-30H,4-5,13,15H2,1-3H3,(H,27,31)/b19-14+/t20-,22-/m1/s1.
What are the key properties of ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate?
ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate has a molecular weight of 498.53 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate is sourced from PubChem (CID 11488880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).