(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C25H21N3O6 — CID 6147516

IUPAC(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-17-7-10-21(11-8-17)33-13-14-34-23-12-9-20(28(31)32)15-18(23)16-22-24(29)26-27(25(22)30)19-5-3-2-4-6-19/h2-12,15-16H,13-14H2,1H3,(H,26,29)/b22-16+
InChIKeyAQLMRUSCMWKTTR-CJLVFECKSA-N
MW459.46 g/mol
LogP3.82
Rot. Bonds8

About (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 6147516) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID6147516
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-17-7-10-21(11-8-17)33-13-14-34-23-12-9-20(28(31)32)15-18(23)16-22-24(29)26-27(25(22)30)19-5-3-2-4-6-19/h2-12,15-16H,13-14H2,1H3,(H,26,29)/b22-16+
InChIKeyAQLMRUSCMWKTTR-CJLVFECKSA-N
XLogP3.82
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.82
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': 'Aliphatic_long_chain', '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'}

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Related Compounds

(4E)-4-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6536320
4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2905356
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403991
[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 124548158
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate
CID 3503707
(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6157817
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 96892912
(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 46497812
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3962302

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 6147516) is (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1.
What is the InChIKey of (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is AQLMRUSCMWKTTR-CJLVFECKSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-17-7-10-21(11-8-17)33-13-14-34-23-12-9-20(28(31)32)15-18(23)16-22-24(29)26-27(25(22)30)19-5-3-2-4-6-19/h2-12,15-16H,13-14H2,1H3,(H,26,29)/b22-16+.
What are the key properties of (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 459.46 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6147516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).