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

C18H15ClN2O4 — CID 2901610

IUPAC4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H15ClN2O4/c1-24-15-10-11(9-14(19)16(15)25-2)8-13-17(22)20-21(18(13)23)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,22)
InChIKeyICZLPOBPENZLSH-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.82
Rot. Bonds4

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

4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 2901610) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID2901610
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H15ClN2O4/c1-24-15-10-11(9-14(19)16(15)25-2)8-13-17(22)20-21(18(13)23)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,22)
InChIKeyICZLPOBPENZLSH-UHFFFAOYSA-N
XLogP2.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.82
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1258941
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1270544
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 1259739
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 5292760
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 92947059
4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3619125
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 6045995
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 2901610) is 4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OC.
What is the InChIKey of 4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is ICZLPOBPENZLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-24-15-10-11(9-14(19)16(15)25-2)8-13-17(22)20-21(18(13)23)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,22).
What are the key properties of 4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 358.78 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 2901610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).