4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C22H17ClN2O5 — CID 3634766

IUPAC4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(-c2ccc(C=C3C(=O)NN(c4ccccc4)C3=O)o2)c(OC)cc1Cl
InChIInChI=1S/C22H17ClN2O5/c1-28-19-12-17(23)20(29-2)11-15(19)18-9-8-14(30-18)10-16-21(26)24-25(22(16)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,24,26)
InChIKeySHWLZFPRTZPPQJ-UHFFFAOYSA-N
MW424.84 g/mol
LogP4.08
Rot. Bonds5

About 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3634766) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3634766
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Name4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(-c2ccc(C=C3C(=O)NN(c4ccccc4)C3=O)o2)c(OC)cc1Cl
InChIInChI=1S/C22H17ClN2O5/c1-28-19-12-17(23)20(29-2)11-15(19)18-9-8-14(30-18)10-16-21(26)24-25(22(16)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,24,26)
InChIKeySHWLZFPRTZPPQJ-UHFFFAOYSA-N
XLogP4.08
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 54.08
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'}

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Related Compounds

(4Z)-4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1227227
(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1342993
2-[5-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 73253725
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1336054
(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6082178
1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2872205
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3634766) is 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(-c2ccc(C=C3C(=O)NN(c4ccccc4)C3=O)o2)c(OC)cc1Cl.
What is the InChIKey of 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is SHWLZFPRTZPPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-28-19-12-17(23)20(29-2)11-15(19)18-9-8-14(30-18)10-16-21(26)24-25(22(16)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,24,26).
What are the key properties of 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 424.84 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3634766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).