propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate

C23H24N2O6 — CID 124551368

IUPACpropan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)OC(C)C
InChIInChI=1S/C23H24N2O6/c1-4-29-20-13-16(10-11-19(20)30-14-21(26)31-15(2)3)12-18-22(27)24-25(23(18)28)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,24,27)/b18-12-
InChIKeyICSQFQYMXOEFNM-PDGQHHTCSA-N
MW424.45 g/mol
LogP2.88
Rot. Bonds8

About propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate

propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate (PubChem CID 124551368) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
PubChem CID124551368
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namepropan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)OC(C)C
InChIInChI=1S/C23H24N2O6/c1-4-29-20-13-16(10-11-19(20)30-14-21(26)31-15(2)3)12-18-22(27)24-25(23(18)28)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,24,27)/b18-12-
InChIKeyICSQFQYMXOEFNM-PDGQHHTCSA-N
XLogP2.88
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414291
ethyl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3951825
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4568773
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
propan-2-yl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599250
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126413184
propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 4541902

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate (CID 124551368) is propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is ICSQFQYMXOEFNM-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-4-29-20-13-16(10-11-19(20)30-14-21(26)31-15(2)3)12-18-22(27)24-25(23(18)28)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,24,27)/b18-12-.
What are the key properties of propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate?
propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 424.45 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 124551368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).