4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C23H22ClN3O6 — CID 3619125

IUPAC4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H22ClN3O6/c1-31-19-13-15(11-17-22(29)25-27(23(17)30)16-5-3-2-4-6-16)12-18(24)21(19)33-14-20(28)26-7-9-32-10-8-26/h2-6,11-13H,7-10,14H2,1H3,(H,25,29)
InChIKeyVNRCBHTZLABQDT-UHFFFAOYSA-N
MW471.90 g/mol
LogP2.05
Rot. Bonds6

About 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3619125) has the molecular formula C23H22ClN3O6 and a molecular weight of 471.90 g/mol. Its IUPAC name is 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3619125
Molecular FormulaC23H22ClN3O6
Molecular Weight471.90 g/mol
Exact Mass471.12
IUPAC Name4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H22ClN3O6/c1-31-19-13-15(11-17-22(29)25-27(23(17)30)16-5-3-2-4-6-16)12-18(24)21(19)33-14-20(28)26-7-9-32-10-8-26/h2-6,11-13H,7-10,14H2,1H3,(H,25,29)
InChIKeyVNRCBHTZLABQDT-UHFFFAOYSA-N
XLogP2.05
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 52.05
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4317138
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 92947059
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 6045995
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1258941
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4568773
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017
N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126413353

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3619125) is 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is VNRCBHTZLABQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6/c1-31-19-13-15(11-17-22(29)25-27(23(17)30)16-5-3-2-4-6-16)12-18(24)21(19)33-14-20(28)26-7-9-32-10-8-26/h2-6,11-13H,7-10,14H2,1H3,(H,25,29).
What are the key properties of 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 471.90 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3619125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).