(4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one

C27H26N2O3 — CID 6163352

IUPAC(4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)N=C2C)ccc1OCc1ccccc1
InChIInChI=1S/C27H26N2O3/c1-18-10-12-23(14-19(18)2)29-27(30)24(20(3)28-29)15-22-11-13-25(26(16-22)31-4)32-17-21-8-6-5-7-9-21/h5-16H,17H2,1-4H3/b24-15-
InChIKeyRCMYFHYALKEBPV-IWIPYMOSSA-N
MW426.52 g/mol
LogP5.70
Rot. Bonds6

About (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one

(4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 6163352) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID6163352
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)N=C2C)ccc1OCc1ccccc1
InChIInChI=1S/C27H26N2O3/c1-18-10-12-23(14-19(18)2)29-27(30)24(20(3)28-29)15-22-11-13-25(26(16-22)31-4)32-17-21-8-6-5-7-9-21/h5-16H,17H2,1-4H3/b24-15-
InChIKeyRCMYFHYALKEBPV-IWIPYMOSSA-N
XLogP5.70
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.70
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

2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
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
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 6534572
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
(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
(4Z)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6279085
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126056306

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 6163352) is (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1cc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)N=C2C)ccc1OCc1ccccc1.
What is the InChIKey of (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is RCMYFHYALKEBPV-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-18-10-12-23(14-19(18)2)29-27(30)24(20(3)28-29)15-22-11-13-25(26(16-22)31-4)32-17-21-8-6-5-7-9-21/h5-16H,17H2,1-4H3/b24-15-.
What are the key properties of (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 426.52 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 6163352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).