(4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione

C23H16Cl2N2O3 — CID 1075248

IUPAC(4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H16Cl2N2O3/c24-20-10-9-17(13-21(20)25)27-23(29)19(22(28)26-27)12-16-7-4-8-18(11-16)30-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,26,28)/b19-12-
InChIKeyOSJPWEILZQFNPI-UNOMPAQXSA-N
MW439.30 g/mol
LogP5.03
Rot. Bonds5

About (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione

(4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1075248) has the molecular formula C23H16Cl2N2O3 and a molecular weight of 439.30 g/mol. Its IUPAC name is (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1075248
Molecular FormulaC23H16Cl2N2O3
Molecular Weight439.30 g/mol
Exact Mass438.05
IUPAC Name(4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H16Cl2N2O3/c24-20-10-9-17(13-21(20)25)27-23(29)19(22(28)26-27)12-16-7-4-8-18(11-16)30-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,26,28)/b19-12-
InChIKeyOSJPWEILZQFNPI-UNOMPAQXSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.03
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

(4E)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989521
4-(2-(Benzyloxy)benzylidene)-1-phenylpyrazolidine-3,5-dione
CID 1021453
(4E)-1-(3,4-dichlorophenyl)-4-(4-hydroxy-3-methoxybenzylidene)pyrazolidine-3,5-dione
CID 1104467
1-(4-Chlorophenyl)-4-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzylidene}-3,5-pyrazolidinedione
CID 1007294
4-{3-[(2-Fluorobenzyl)oxy]benzylidene}-1-(4-fluorophenyl)-3,5-pyrazolidinedione
CID 1018252
(4E)-4-{2-[(2-chloro-6-fluorobenzyl)oxy]benzylidene}-5-hydroxy-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1630385
4-[4-(Benzyloxy)benzylidene]-1-(3-chloro-4-methylphenyl)-3,5-pyrazolidinedione
CID 1723871
4-(3-(3-Fluorobenzyloxy)benzylidene)-1-phenylpyrazolidine-3,5-dione
CID 44588756
4-(3-(3-(Trifluoromethyl)benzyloxy)benzylidene)-1-phenylpyrazolidine-3,5-dione
CID 44588757
4-(3-(4-(Trifluoromethyl)benzyloxy)benzylidene)-1-phenylpyrazolidine-3,5-dione
CID 44588758
4-[4-(Benzyloxy)benzylidene]-1-phenyl-3,5-pyrazolidinedione
CID 1021403
(4E)-4-({3-[(2-Fluorophenyl)methoxy]phenyl}methylidene)-1-phenylpyrazolidine-3,5-dione
CID 2248507

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 1075248) is (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is OSJPWEILZQFNPI-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3/c24-20-10-9-17(13-21(20)25)27-23(29)19(22(28)26-27)12-16-7-4-8-18(11-16)30-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,26,28)/b19-12-.
What are the key properties of (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 439.30 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1075248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).