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

C24H18ClN3O6 — CID 2905356

IUPAC4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C24H18ClN3O6/c25-20-8-4-5-9-22(20)34-13-12-33-21-11-10-18(28(31)32)14-16(21)15-19-23(29)26-27(24(19)30)17-6-2-1-3-7-17/h1-11,14-15H,12-13H2,(H,26,29)
InChIKeyRTTQPVPZDAMDPG-UHFFFAOYSA-N
MW479.88 g/mol
LogP4.17
Rot. Bonds8

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

4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 2905356) has the molecular formula C24H18ClN3O6 and a molecular weight of 479.88 g/mol. Its IUPAC name is 4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID2905356
Molecular FormulaC24H18ClN3O6
Molecular Weight479.88 g/mol
Exact Mass479.09
IUPAC Name4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C24H18ClN3O6/c25-20-8-4-5-9-22(20)34-13-12-33-21-11-10-18(28(31)32)14-16(21)15-19-23(29)26-27(24(19)30)17-6-2-1-3-7-17/h1-11,14-15H,12-13H2,(H,26,29)
InChIKeyRTTQPVPZDAMDPG-UHFFFAOYSA-N
XLogP4.17
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.88
LogP ≤ 54.17
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
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6147516
[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
(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
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate
CID 6966519
4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3947083
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
(4E)-1-(4-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 6529785

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 2905356) is 4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccccc1Cl.
What is the InChIKey of 4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is RTTQPVPZDAMDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O6/c25-20-8-4-5-9-22(20)34-13-12-33-21-11-10-18(28(31)32)14-16(21)15-19-23(29)26-27(24(19)30)17-6-2-1-3-7-17/h1-11,14-15H,12-13H2,(H,26,29).
What are the key properties of 4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 479.88 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 2905356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).