4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C27H23N3O6 — CID 5100014

IUPAC4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H23N3O6/c1-3-8-20-13-19(15-23-26(31)28-29(27(23)32)21-10-5-4-6-11-21)16-24(35-2)25(20)36-17-18-9-7-12-22(14-18)30(33)34/h3-7,9-16H,1,8,17H2,2H3,(H,28,31)
InChIKeyMLUSHUSGDHMHQW-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.37
Rot. Bonds9

About 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 5100014) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID5100014
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H23N3O6/c1-3-8-20-13-19(15-23-26(31)28-29(27(23)32)21-10-5-4-6-11-21)16-24(35-2)25(20)36-17-18-9-7-12-22(14-18)30(33)34/h3-7,9-16H,1,8,17H2,2H3,(H,28,31)
InChIKeyMLUSHUSGDHMHQW-UHFFFAOYSA-N
XLogP4.37
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.37
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': 'isolated_alkene', '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'}

Analyze 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409326
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550380
(4Z)-4-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548925
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126074714
3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 3257387
4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5199581
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124553411
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4005172
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126018040
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 5100014) is 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is C=CCc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is MLUSHUSGDHMHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-3-8-20-13-19(15-23-26(31)28-29(27(23)32)21-10-5-4-6-11-21)16-24(35-2)25(20)36-17-18-9-7-12-22(14-18)30(33)34/h3-7,9-16H,1,8,17H2,2H3,(H,28,31).
What are the key properties of 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 485.50 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 5100014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).