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

C23H16ClN3O5 — CID 6157817

IUPAC(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16ClN3O5/c24-17-9-10-21(32-14-15-5-4-8-19(11-15)27(30)31)16(12-17)13-20-22(28)25-26(23(20)29)18-6-2-1-3-7-18/h1-13H,14H2,(H,25,28)/b20-13-
InChIKeyHDRUTHVIRCXNPP-MOSHPQCFSA-N
MW449.85 g/mol
LogP4.29
Rot. Bonds6

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

(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 6157817) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is (4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID6157817
Molecular FormulaC23H16ClN3O5
Molecular Weight449.85 g/mol
Exact Mass449.08
IUPAC Name(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16ClN3O5/c24-17-9-10-21(32-14-15-5-4-8-19(11-15)27(30)31)16(12-17)13-20-22(28)25-26(23(20)29)18-6-2-1-3-7-18/h1-13H,14H2,(H,25,28)/b20-13-
InChIKeyHDRUTHVIRCXNPP-MOSHPQCFSA-N
XLogP4.29
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.29
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-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
(4E)-4-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6536320
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2905356
4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3947083
[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 124548158
5-chloro-2-[(3-nitrophenyl)methoxy]benzaldehyde
CID 43244315
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3972879
(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989541
(4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404148
4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5100014

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 6157817) is (4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is HDRUTHVIRCXNPP-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H16ClN3O5/c24-17-9-10-21(32-14-15-5-4-8-19(11-15)27(30)31)16(12-17)13-20-22(28)25-26(23(20)29)18-6-2-1-3-7-18/h1-13H,14H2,(H,25,28)/b20-13-.
What are the key properties of (4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 449.85 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6157817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).