4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C21H21N3O6 — CID 3960932

IUPAC4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCC(C)Oc1c(OC)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c1-4-13(2)30-19-17(24(27)28)11-14(12-18(19)29-3)10-16-20(25)22-23(21(16)26)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,22,25)
InChIKeyAVFAGHOXUPNGJK-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.24
Rot. Bonds7

About 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3960932) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3960932
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCC(C)Oc1c(OC)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c1-4-13(2)30-19-17(24(27)28)11-14(12-18(19)29-3)10-16-20(25)22-23(21(16)26)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,22,25)
InChIKeyAVFAGHOXUPNGJK-UHFFFAOYSA-N
XLogP3.24
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.24
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552280
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenyl] acetate
CID 4038420
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4005172
(4Z)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550674
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483
3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 3257387
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414291
(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3960932) is 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is CCC(C)Oc1c(OC)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is AVFAGHOXUPNGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-4-13(2)30-19-17(24(27)28)11-14(12-18(19)29-3)10-16-20(25)22-23(21(16)26)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,22,25).
What are the key properties of 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 411.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3960932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).