propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate

C21H18ClN3O7 — CID 4541902

IUPACpropan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
SMILESCC(C)OC(=O)COc1c(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18ClN3O7/c1-12(2)32-18(26)11-31-19-16(22)9-13(10-17(19)25(29)30)8-15-20(27)23-24(21(15)28)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,23,27)
InChIKeyBWNCQDQBKPCHHL-UHFFFAOYSA-N
MW459.84 g/mol
LogP3.04
Rot. Bonds7

About propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate

propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate (PubChem CID 4541902) has the molecular formula C21H18ClN3O7 and a molecular weight of 459.84 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
PubChem CID4541902
Molecular FormulaC21H18ClN3O7
Molecular Weight459.84 g/mol
Exact Mass459.08
IUPAC Namepropan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
SMILESCC(C)OC(=O)COc1c(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18ClN3O7/c1-12(2)32-18(26)11-31-19-16(22)9-13(10-17(19)25(29)30)8-15-20(27)23-24(21(15)28)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,23,27)
InChIKeyBWNCQDQBKPCHHL-UHFFFAOYSA-N
XLogP3.04
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.84
LogP ≤ 53.04
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'}

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Related Compounds

propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4568773
4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4317138
(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396
2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126405459
4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3651387
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 124551368
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073
ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 124551029
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151
2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4681227

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate (CID 4541902) is propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate is CC(C)OC(=O)COc1c(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate?
The InChIKey is BWNCQDQBKPCHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O7/c1-12(2)32-18(26)11-31-19-16(22)9-13(10-17(19)25(29)30)8-15-20(27)23-24(21(15)28)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,23,27).
What are the key properties of propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate?
propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate has a molecular weight of 459.84 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 4541902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).