(4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione

C24H18ClFN2O4 — CID 1007294

IUPAC(4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H18ClFN2O4/c1-31-22-13-16(4-11-21(22)32-14-15-2-7-18(26)8-3-15)12-20-23(29)27-28(24(20)30)19-9-5-17(25)6-10-19/h2-13H,14H2,1H3,(H,27,29)/b20-12-
InChIKeyWLLXPWSTDGNRJU-NDENLUEZSA-N
MW452.87 g/mol
LogP4.53
Rot. Bonds6

About (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione

(4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 1007294) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID1007294
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name(4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H18ClFN2O4/c1-31-22-13-16(4-11-21(22)32-14-15-2-7-18(26)8-3-15)12-20-23(29)27-28(24(20)30)19-9-5-17(25)6-10-19/h2-13H,14H2,1H3,(H,27,29)/b20-12-
InChIKeyWLLXPWSTDGNRJU-NDENLUEZSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione (CID 1007294) is (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is WLLXPWSTDGNRJU-NDENLUEZSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-31-22-13-16(4-11-21(22)32-14-15-2-7-18(26)8-3-15)12-20-23(29)27-28(24(20)30)19-9-5-17(25)6-10-19/h2-13H,14H2,1H3,(H,27,29)/b20-12-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 452.87 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1007294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).