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

C28H26N2O4 — CID 124550380

IUPAC(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCc1cccc(C)c1
InChIInChI=1S/C28H26N2O4/c1-4-9-22-15-21(16-24-27(31)29-30(28(24)32)23-12-6-5-7-13-23)17-25(33-3)26(22)34-18-20-11-8-10-19(2)14-20/h4-8,10-17H,1,9,18H2,2-3H3,(H,29,31)/b24-16-
InChIKeyWWKSVKYOYNRWBQ-JLPGSUDCSA-N
MW454.53 g/mol
LogP4.77
Rot. Bonds8

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

(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 124550380) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID124550380
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCc1cccc(C)c1
InChIInChI=1S/C28H26N2O4/c1-4-9-22-15-21(16-24-27(31)29-30(28(24)32)23-12-6-5-7-13-23)17-25(33-3)26(22)34-18-20-11-8-10-19(2)14-20/h4-8,10-17H,1,9,18H2,2-3H3,(H,29,31)/b24-16-
InChIKeyWWKSVKYOYNRWBQ-JLPGSUDCSA-N
XLogP4.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.77
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': 'isolated_alkene', '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-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409326
4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5100014
4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5199581
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124553411
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552280
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989522
1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5122897
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 3257387

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 124550380) is (4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCc1cccc(C)c1.
What is the InChIKey of (4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is WWKSVKYOYNRWBQ-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-4-9-22-15-21(16-24-27(31)29-30(28(24)32)23-12-6-5-7-13-23)17-25(33-3)26(22)34-18-20-11-8-10-19(2)14-20/h4-8,10-17H,1,9,18H2,2-3H3,(H,29,31)/b24-16-.
What are the key properties of (4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 454.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 124550380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).