(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C26H24N2O3 — CID 44807683

IUPAC(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C26H24N2O3/c1-18-9-11-20(12-10-18)17-31-24-14-13-21(16-25(24)30-3)15-23-19(2)27-28(26(23)29)22-7-5-4-6-8-22/h4-16H,17H2,1-3H3/b23-15+
InChIKeySAZGGOPOSNXANQ-HZHRSRAPSA-N
MW412.49 g/mol
LogP5.39
Rot. Bonds6

About (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 44807683) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID44807683
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C26H24N2O3/c1-18-9-11-20(12-10-18)17-31-24-14-13-21(16-25(24)30-3)15-23-19(2)27-28(26(23)29)22-7-5-4-6-8-22/h4-16H,17H2,1-3H3/b23-15+
InChIKeySAZGGOPOSNXANQ-HZHRSRAPSA-N
XLogP5.39
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1006410
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3515294
2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 6163352
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(4Z)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6183110
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 3118157
methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 143349084
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
(4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126040928
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 44807683) is (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is SAZGGOPOSNXANQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-18-9-11-20(12-10-18)17-31-24-14-13-21(16-25(24)30-3)15-23-19(2)27-28(26(23)29)22-7-5-4-6-8-22/h4-16H,17H2,1-3H3/b23-15+.
What are the key properties of (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 412.49 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 44807683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).