4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C19H14Cl2N2O3 — CID 3257386

IUPAC4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCOc1c(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-2-8-26-17-15(20)10-12(11-16(17)21)9-14-18(24)22-23(19(14)25)13-6-4-3-5-7-13/h2-7,9-11H,1,8H2,(H,22,24)
InChIKeyLZWROJXAUMMHKA-UHFFFAOYSA-N
MW389.24 g/mol
LogP4.02
Rot. Bonds5

About 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3257386) has the molecular formula C19H14Cl2N2O3 and a molecular weight of 389.24 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3257386
Molecular FormulaC19H14Cl2N2O3
Molecular Weight389.24 g/mol
Exact Mass388.04
IUPAC Name4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCOc1c(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-2-8-26-17-15(20)10-12(11-16(17)21)9-14-18(24)22-23(19(14)25)13-6-4-3-5-7-13/h2-7,9-11H,1,8H2,(H,22,24)
InChIKeyLZWROJXAUMMHKA-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6293157
4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3886806
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779
(4E)-4-[[3-chloro-5-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6304325
2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4681227
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126050715

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3257386) is 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is C=CCOc1c(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Cl.
What is the InChIKey of 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is LZWROJXAUMMHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3/c1-2-8-26-17-15(20)10-12(11-16(17)21)9-14-18(24)22-23(19(14)25)13-6-4-3-5-7-13/h2-7,9-11H,1,8H2,(H,22,24).
What are the key properties of 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 389.24 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3257386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).