(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C23H15Cl2FN2O3 — CID 6293157

IUPAC(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C23H15Cl2FN2O3/c24-18-11-14(12-19(25)21(18)31-13-15-6-4-5-9-20(15)26)10-17-22(29)27-28(23(17)30)16-7-2-1-3-8-16/h1-12H,13H2,(H,27,29)/b17-10-
InChIKeySVZDMYAHTSHLHN-YVLHZVERSA-N
MW457.29 g/mol
LogP5.17
Rot. Bonds5

About (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 6293157) has the molecular formula C23H15Cl2FN2O3 and a molecular weight of 457.29 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID6293157
Molecular FormulaC23H15Cl2FN2O3
Molecular Weight457.29 g/mol
Exact Mass456.04
IUPAC Name(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C23H15Cl2FN2O3/c24-18-11-14(12-19(25)21(18)31-13-15-6-4-5-9-20(15)26)10-17-22(29)27-28(23(17)30)16-7-2-1-3-8-16/h1-12H,13H2,(H,27,29)/b17-10-
InChIKeySVZDMYAHTSHLHN-YVLHZVERSA-N
XLogP5.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 55.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 92947059
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204
(4Z)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550674
4-[[4-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4540630
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3949317
(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126048072
(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1001718
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
(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126051172

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 6293157) is (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is SVZDMYAHTSHLHN-YVLHZVERSA-N. The full InChI is InChI=1S/C23H15Cl2FN2O3/c24-18-11-14(12-19(25)21(18)31-13-15-6-4-5-9-20(15)26)10-17-22(29)27-28(23(17)30)16-7-2-1-3-8-16/h1-12H,13H2,(H,27,29)/b17-10-.
What are the key properties of (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 457.29 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6293157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).