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

C23H15ClN4O7 — CID 3947083

IUPAC4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15ClN4O7/c24-16-10-15(11-19-22(29)25-26(23(19)30)17-4-2-1-3-5-17)21(20(12-16)28(33)34)35-13-14-6-8-18(9-7-14)27(31)32/h1-12H,13H2,(H,25,29)
InChIKeyMEBRDCLNSUGTLF-UHFFFAOYSA-N
MW494.85 g/mol
LogP4.20
Rot. Bonds7

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

4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3947083) has the molecular formula C23H15ClN4O7 and a molecular weight of 494.85 g/mol. Its IUPAC name is 4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3947083
Molecular FormulaC23H15ClN4O7
Molecular Weight494.85 g/mol
Exact Mass494.06
IUPAC Name4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15ClN4O7/c24-16-10-15(11-19-22(29)25-26(23(19)30)17-4-2-1-3-5-17)21(20(12-16)28(33)34)35-13-14-6-8-18(9-7-14)27(31)32/h1-12H,13H2,(H,25,29)
InChIKeyMEBRDCLNSUGTLF-UHFFFAOYSA-N
XLogP4.20
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.85
LogP ≤ 54.20
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

(4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404148
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3972879
4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5042594
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403940
4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3651387
(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6157817
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6089655
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4005172
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3947083) is 4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is MEBRDCLNSUGTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O7/c24-16-10-15(11-19-22(29)25-26(23(19)30)17-4-2-1-3-5-17)21(20(12-16)28(33)34)35-13-14-6-8-18(9-7-14)27(31)32/h1-12H,13H2,(H,25,29).
What are the key properties of 4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 494.85 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3947083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).