4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C25H21ClN2O4 — CID 3658943

IUPAC4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)c1OCc1cccc(C)c1
InChIInChI=1S/C25H21ClN2O4/c1-16-7-6-8-17(11-16)15-32-23-18(12-19(26)14-22(23)31-2)13-21-24(29)27-28(25(21)30)20-9-4-3-5-10-20/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyHJXPBPDSXWAMBU-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.70
Rot. Bonds6

About 4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3658943) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3658943
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)c1OCc1cccc(C)c1
InChIInChI=1S/C25H21ClN2O4/c1-16-7-6-8-17(11-16)15-32-23-18(12-19(26)14-22(23)31-2)13-21-24(29)27-28(25(21)30)20-9-4-3-5-10-20/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyHJXPBPDSXWAMBU-UHFFFAOYSA-N
XLogP4.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.70
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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Related Compounds

4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3469074
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 4560575
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550380
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124553411
(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-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3658943) is 4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)c1OCc1cccc(C)c1.
What is the InChIKey of 4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is HJXPBPDSXWAMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-16-7-6-8-17(11-16)15-32-23-18(12-19(26)14-22(23)31-2)13-21-24(29)27-28(25(21)30)20-9-4-3-5-10-20/h3-14H,15H2,1-2H3,(H,27,29).
What are the key properties of 4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 448.91 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3658943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).