ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate

C20H16BrN3O7 — CID 124551029

IUPACethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
SMILESCCOC(=O)COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16BrN3O7/c1-2-30-17(25)11-31-18-12(8-13(21)10-16(18)24(28)29)9-15-19(26)22-23(20(15)27)14-6-4-3-5-7-14/h3-10H,2,11H2,1H3,(H,22,26)/b15-9-
InChIKeyLFKAKKCDHFWOEH-DHDCSXOGSA-N
MW490.27 g/mol
LogP2.76
Rot. Bonds7

About ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate

ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate (PubChem CID 124551029) has the molecular formula C20H16BrN3O7 and a molecular weight of 490.27 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
PubChem CID124551029
Molecular FormulaC20H16BrN3O7
Molecular Weight490.27 g/mol
Exact Mass489.02
IUPAC Nameethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
SMILESCCOC(=O)COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16BrN3O7/c1-2-30-17(25)11-31-18-12(8-13(21)10-16(18)24(28)29)9-15-19(26)22-23(20(15)27)14-6-4-3-5-7-14/h3-10H,2,11H2,1H3,(H,22,26)/b15-9-
InChIKeyLFKAKKCDHFWOEH-DHDCSXOGSA-N
XLogP2.76
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate with MolForge

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Related Compounds

2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid
CID 4691061
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073
ethyl 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 4661261
ethyl 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4689371
ethyl 2-[2-[(Z)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 1016366
propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 4541902
ethyl 2-[2-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 4295043
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3972879
ethyl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3951825
[2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126410739
4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3947083
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate (CID 124551029) is ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate is CCOC(=O)COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate?
The InChIKey is LFKAKKCDHFWOEH-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H16BrN3O7/c1-2-30-17(25)11-31-18-12(8-13(21)10-16(18)24(28)29)9-15-19(26)22-23(20(15)27)14-6-4-3-5-7-14/h3-10H,2,11H2,1H3,(H,22,26)/b15-9-.
What are the key properties of ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate?
ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate has a molecular weight of 490.27 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 124551029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).