2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide

C29H26FN3O5 — CID 126409466

IUPAC2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide
SMILESC=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C29H26FN3O5/c1-3-9-20-14-19(15-24-28(35)32-33(29(24)36)23-12-6-5-7-13-23)16-25(37-4-2)27(20)38-18-26(34)31-22-11-8-10-21(30)17-22/h3,5-8,10-17H,1,4,9,18H2,2H3,(H,31,34)(H,32,35)/b24-15-
InChIKeyFVGYZEWFWXOAQW-IWIPYMOSSA-N
MW515.54 g/mol
LogP4.43
Rot. Bonds10

About 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide

2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126409466) has the molecular formula C29H26FN3O5 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID126409466
Molecular FormulaC29H26FN3O5
Molecular Weight515.54 g/mol
Exact Mass515.19
IUPAC Name2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide
SMILESC=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C29H26FN3O5/c1-3-9-20-14-19(15-24-28(35)32-33(29(24)36)23-12-6-5-7-13-23)16-25(37-4-2)27(20)38-18-26(34)31-22-11-8-10-21(30)17-22/h3,5-8,10-17H,1,4,9,18H2,2H3,(H,31,34)(H,32,35)/b24-15-
InChIKeyFVGYZEWFWXOAQW-IWIPYMOSSA-N
XLogP4.43
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5199581
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 3616256
2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126405455
2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126241545
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126081555
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126413184
(4Z)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409326
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4555314
(4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124549783
2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4681227
3-[(5E)-5-[[4-(carboxymethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 6106177
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550380

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide (CID 126409466) is 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide is C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is FVGYZEWFWXOAQW-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H26FN3O5/c1-3-9-20-14-19(15-24-28(35)32-33(29(24)36)23-12-6-5-7-13-23)16-25(37-4-2)27(20)38-18-26(34)31-22-11-8-10-21(30)17-22/h3,5-8,10-17H,1,4,9,18H2,2H3,(H,31,34)(H,32,35)/b24-15-.
What are the key properties of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide?
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 515.54 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126409466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).