4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C25H21ClN2O4 — CID 3962302

IUPAC4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4/c26-19-11-13-21(14-12-19)31-15-6-16-32-23-10-5-4-7-18(23)17-22-24(29)27-28(25(22)30)20-8-2-1-3-9-20/h1-5,7-14,17H,6,15-16H2,(H,27,29)
InChIKeySWJRUCFPYDZIMR-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.65
Rot. Bonds8

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

4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3962302) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3962302
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4/c26-19-11-13-21(14-12-19)31-15-6-16-32-23-10-5-4-7-18(23)17-22-24(29)27-28(25(22)30)20-8-2-1-3-9-20/h1-5,7-14,17H,6,15-16H2,(H,27,29)
InChIKeySWJRUCFPYDZIMR-UHFFFAOYSA-N
XLogP4.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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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-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4313850
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204
(4Z)-1-phenyl-4-[(2-prop-2-ynoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 124549510
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989541

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3962302) is 4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is SWJRUCFPYDZIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c26-19-11-13-21(14-12-19)31-15-6-16-32-23-10-5-4-7-18(23)17-22-24(29)27-28(25(22)30)20-8-2-1-3-9-20/h1-5,7-14,17H,6,15-16H2,(H,27,29).
What are the key properties of 4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 448.91 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3962302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).