(4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione

C22H21Cl2N3O6 — CID 17354395

IUPAC(4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c([N+](=O)[O-])cc1OCCC(C)C
InChIInChI=1S/C22H21Cl2N3O6/c1-12(2)6-7-33-20-11-18(27(30)31)13(9-19(20)32-3)8-15-21(28)25-26(22(15)29)14-4-5-16(23)17(24)10-14/h4-5,8-12H,6-7H2,1-3H3,(H,25,28)/b15-8-
InChIKeyCESCABJPLUHKLR-NVNXTCNLSA-N
MW494.33 g/mol
LogP4.80
Rot. Bonds8

About (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione

(4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 17354395) has the molecular formula C22H21Cl2N3O6 and a molecular weight of 494.33 g/mol. Its IUPAC name is (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID17354395
Molecular FormulaC22H21Cl2N3O6
Molecular Weight494.33 g/mol
Exact Mass493.08
IUPAC Name(4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c([N+](=O)[O-])cc1OCCC(C)C
InChIInChI=1S/C22H21Cl2N3O6/c1-12(2)6-7-33-20-11-18(27(30)31)13(9-19(20)32-3)8-15-21(28)25-26(22(15)29)14-4-5-16(23)17(24)10-14/h4-5,8-12H,6-7H2,1-3H3,(H,25,28)/b15-8-
InChIKeyCESCABJPLUHKLR-NVNXTCNLSA-N
XLogP4.80
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731
(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2248252
1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5185371
(4E)-1-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 44592356
1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5212772
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1270544
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1104469
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
CID 3915489
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1361974

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione (CID 17354395) is (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c([N+](=O)[O-])cc1OCCC(C)C.
What is the InChIKey of (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is CESCABJPLUHKLR-NVNXTCNLSA-N. The full InChI is InChI=1S/C22H21Cl2N3O6/c1-12(2)6-7-33-20-11-18(27(30)31)13(9-19(20)32-3)8-15-21(28)25-26(22(15)29)14-4-5-16(23)17(24)10-14/h4-5,8-12H,6-7H2,1-3H3,(H,25,28)/b15-8-.
What are the key properties of (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 494.33 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 17354395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).