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

C23H15Br2N3O5 — CID 126405896

IUPAC(4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc(Br)cc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15Br2N3O5/c24-16-8-7-15(19(25)12-16)13-33-21-9-6-14(11-20(21)28(31)32)10-18-22(29)26-27(23(18)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,26,29)/b18-10-
InChIKeyXJLSAEVLBLNSKF-ZDLGFXPLSA-N
MW573.20 g/mol
LogP5.16
Rot. Bonds6

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

(4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126405896) has the molecular formula C23H15Br2N3O5 and a molecular weight of 573.20 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID126405896
Molecular FormulaC23H15Br2N3O5
Molecular Weight573.20 g/mol
Exact Mass570.94
IUPAC Name(4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc(Br)cc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15Br2N3O5/c24-16-8-7-15(19(25)12-16)13-33-21-9-6-14(11-20(21)28(31)32)10-18-22(29)26-27(23(18)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,26,29)/b18-10-
InChIKeyXJLSAEVLBLNSKF-ZDLGFXPLSA-N
XLogP5.16
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.20
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403991
4-[[4-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4540630
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6089655
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403261
(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227
1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2850457
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413854
(4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403400
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126405896) is (4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc(Br)cc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is XJLSAEVLBLNSKF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H15Br2N3O5/c24-16-8-7-15(19(25)12-16)13-33-21-9-6-14(11-20(21)28(31)32)10-18-22(29)26-27(23(18)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,26,29)/b18-10-.
What are the key properties of (4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 573.20 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126405896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).